NPASS drugs

Drug Information

Drug ID:	NPD7978
Drug Name:	peptide-T, Carlbiotech
Molecular Formula:	C35H55N9O16
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)[C@H](O)C)O)Cc1ccc(cc1)O)O)CC(=N)O)O)[C@H](O)C)O)[C@H](O)C)O)[C@H](O)C)O)N=C([C@@H](N)C)O
Standard InCHI:	InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1
Standard InCHIKey:	IWHCAJPPWOMXNW-LYKMMFCUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7978

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	87
0.1-0.2	576
0.2-0.3	2340
0.3-0.4	9181
0.4-0.5	5964
0.5-0.6	11060
0.6-0.7	1447
0.7-0.8	216
0.8-0.85	14
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8913	NPC197921
High Similarity	0.8849	NPC469360
High Similarity	0.8849	NPC91953
High Similarity	0.8676	NPC326966
High Similarity	0.8561	NPC64205
Intermediate Similarity	0.8429	NPC6570
Intermediate Similarity	0.8421	NPC474862
Intermediate Similarity	0.8394	NPC325651
Intermediate Similarity	0.8333	NPC283760
Intermediate Similarity	0.8284	NPC27581
Intermediate Similarity	0.8133	NPC476742
Intermediate Similarity	0.8085	NPC244866
Intermediate Similarity	0.8079	NPC476741
Intermediate Similarity	0.806	NPC319950
Intermediate Similarity	0.8058	NPC296712
Intermediate Similarity	0.8054	NPC476743
Intermediate Similarity	0.805	NPC158277
Intermediate Similarity	0.803	NPC317254
Intermediate Similarity	0.8	NPC476744
Intermediate Similarity	0.7975	NPC46009
Intermediate Similarity	0.7962	NPC209463
Intermediate Similarity	0.7961	NPC244509
Intermediate Similarity	0.7931	NPC48202
Intermediate Similarity	0.7875	NPC248670
Intermediate Similarity	0.7872	NPC478147
Intermediate Similarity	0.7862	NPC475204
Intermediate Similarity	0.7862	NPC475123
Intermediate Similarity	0.7836	NPC106551
Intermediate Similarity	0.7836	NPC281686
Intermediate Similarity	0.7836	NPC188867
Intermediate Similarity	0.7834	NPC63931
Intermediate Similarity	0.7826	NPC471165
Intermediate Similarity	0.7815	NPC473491
Intermediate Similarity	0.7812	NPC328494
Intermediate Similarity	0.7808	NPC471201
Intermediate Similarity	0.7808	NPC322526
Intermediate Similarity	0.7808	NPC214988
Intermediate Similarity	0.7806	NPC244336
Intermediate Similarity	0.7785	NPC81026
Intermediate Similarity	0.7785	NPC61004
Intermediate Similarity	0.7778	NPC50016
Intermediate Similarity	0.7754	NPC142577
Intermediate Similarity	0.774	NPC473052
Intermediate Similarity	0.774	NPC473055
Intermediate Similarity	0.773	NPC476353
Intermediate Similarity	0.7727	NPC473580
Intermediate Similarity	0.7718	NPC266741
Intermediate Similarity	0.7714	NPC47667
Intermediate Similarity	0.771	NPC258056
Intermediate Similarity	0.7708	NPC328070
Intermediate Similarity	0.7703	NPC168861
Intermediate Similarity	0.7697	NPC477637
Intermediate Similarity	0.7664	NPC239697
Intermediate Similarity	0.7654	NPC306804
Intermediate Similarity	0.7643	NPC469243
Intermediate Similarity	0.764	NPC40234
Intermediate Similarity	0.7639	NPC45191
Intermediate Similarity	0.7632	NPC132771
Intermediate Similarity	0.7628	NPC212699
Intermediate Similarity	0.7628	NPC323336
Intermediate Similarity	0.7628	NPC326349
Intermediate Similarity	0.7628	NPC56635
Intermediate Similarity	0.7628	NPC207675
Intermediate Similarity	0.7609	NPC477061
Intermediate Similarity	0.7609	NPC478015
Intermediate Similarity	0.7609	NPC478016
Intermediate Similarity	0.7609	NPC478014
Intermediate Similarity	0.7609	NPC45777
Intermediate Similarity	0.7597	NPC262166
Intermediate Similarity	0.7597	NPC56685
Intermediate Similarity	0.7591	NPC314992
Intermediate Similarity	0.759	NPC473404
Intermediate Similarity	0.7586	NPC470392
Intermediate Similarity	0.7574	NPC2265
Intermediate Similarity	0.7558	NPC328763
Intermediate Similarity	0.7556	NPC118202
Intermediate Similarity	0.7546	NPC273755
Intermediate Similarity	0.7534	NPC267237
Intermediate Similarity	0.7532	NPC475544
Intermediate Similarity	0.7519	NPC474149
Intermediate Similarity	0.7518	NPC311737
Intermediate Similarity	0.7518	NPC38458
Intermediate Similarity	0.7516	NPC107938
Intermediate Similarity	0.7516	NPC294516
Intermediate Similarity	0.75	NPC223207
Intermediate Similarity	0.7486	NPC477552
Intermediate Similarity	0.7486	NPC477550
Intermediate Similarity	0.7485	NPC61332
Intermediate Similarity	0.7485	NPC230611
Intermediate Similarity	0.7485	NPC240130
Intermediate Similarity	0.7481	NPC231705
Intermediate Similarity	0.747	NPC194671
Intermediate Similarity	0.747	NPC269750
Intermediate Similarity	0.747	NPC45037
Intermediate Similarity	0.7464	NPC142638
Intermediate Similarity	0.7464	NPC317784
Intermediate Similarity	0.7456	NPC299806
Intermediate Similarity	0.7453	NPC471771
Intermediate Similarity	0.7453	NPC290755
Intermediate Similarity	0.7453	NPC304074
Intermediate Similarity	0.7445	NPC82963
Intermediate Similarity	0.7444	NPC145638
Intermediate Similarity	0.7444	NPC290566
Intermediate Similarity	0.7439	NPC137627
Intermediate Similarity	0.7436	NPC39431
Intermediate Similarity	0.7429	NPC326079
Intermediate Similarity	0.7427	NPC102959
Intermediate Similarity	0.7424	NPC142297
Intermediate Similarity	0.7423	NPC471568
Intermediate Similarity	0.7423	NPC473693
Intermediate Similarity	0.7423	NPC274198
Intermediate Similarity	0.7423	NPC196091
Intermediate Similarity	0.7423	NPC198254
Intermediate Similarity	0.7421	NPC476194
Intermediate Similarity	0.7417	NPC326241
Intermediate Similarity	0.7414	NPC477638
Intermediate Similarity	0.7414	NPC477632
Intermediate Similarity	0.7407	NPC328649
Intermediate Similarity	0.7407	NPC474584
Intermediate Similarity	0.7401	NPC477551
Intermediate Similarity	0.7397	NPC275538
Intermediate Similarity	0.7394	NPC279871
Intermediate Similarity	0.7394	NPC476227
Intermediate Similarity	0.7394	NPC473402
Intermediate Similarity	0.7394	NPC26108
Intermediate Similarity	0.7391	NPC169328
Intermediate Similarity	0.7389	NPC476268
Intermediate Similarity	0.7386	NPC323662
Intermediate Similarity	0.7384	NPC60516
Intermediate Similarity	0.7378	NPC89831
Intermediate Similarity	0.7375	NPC241794
Intermediate Similarity	0.7372	NPC10286
Intermediate Similarity	0.7372	NPC213
Intermediate Similarity	0.7361	NPC319766
Intermediate Similarity	0.7357	NPC190663
Intermediate Similarity	0.7347	NPC88667
Intermediate Similarity	0.7343	NPC476125
Intermediate Similarity	0.7343	NPC476179
Intermediate Similarity	0.7338	NPC310467
Intermediate Similarity	0.7324	NPC35996
Intermediate Similarity	0.7317	NPC276506
Intermediate Similarity	0.7315	NPC6913
Intermediate Similarity	0.731	NPC161593
Intermediate Similarity	0.731	NPC145888
Intermediate Similarity	0.731	NPC16031
Intermediate Similarity	0.7301	NPC302597
Intermediate Similarity	0.7299	NPC477631
Intermediate Similarity	0.7289	NPC155506
Intermediate Similarity	0.7289	NPC136797
Intermediate Similarity	0.7289	NPC473354
Intermediate Similarity	0.7289	NPC159767
Intermediate Similarity	0.7285	NPC476989
Intermediate Similarity	0.7284	NPC472923
Intermediate Similarity	0.7283	NPC477636
Intermediate Similarity	0.7273	NPC16188
Intermediate Similarity	0.7273	NPC476260
Intermediate Similarity	0.7273	NPC329295
Intermediate Similarity	0.7273	NPC476241
Intermediate Similarity	0.7262	NPC475421
Intermediate Similarity	0.7261	NPC5194
Intermediate Similarity	0.7261	NPC202198
Intermediate Similarity	0.7261	NPC261934
Intermediate Similarity	0.7256	NPC186617
Intermediate Similarity	0.7254	NPC160493
Intermediate Similarity	0.7252	NPC178902
Intermediate Similarity	0.7248	NPC470441
Intermediate Similarity	0.7246	NPC196243
Intermediate Similarity	0.7246	NPC197470
Intermediate Similarity	0.7244	NPC7817
Intermediate Similarity	0.7244	NPC475168
Intermediate Similarity	0.7234	NPC80150
Intermediate Similarity	0.7218	NPC327481
Intermediate Similarity	0.7214	NPC237420
Intermediate Similarity	0.7206	NPC163674
Intermediate Similarity	0.7206	NPC227553
Intermediate Similarity	0.7206	NPC329011
Intermediate Similarity	0.7197	NPC233702
Intermediate Similarity	0.7197	NPC224610
Intermediate Similarity	0.7197	NPC88267
Intermediate Similarity	0.7197	NPC113326
Intermediate Similarity	0.7197	NPC194390
Intermediate Similarity	0.7186	NPC227778
Intermediate Similarity	0.7176	NPC476321
Intermediate Similarity	0.7168	NPC94862
Intermediate Similarity	0.7159	NPC65714
Intermediate Similarity	0.7159	NPC302715
Intermediate Similarity	0.7153	NPC273814
Intermediate Similarity	0.7152	NPC129486
Intermediate Similarity	0.7152	NPC280022
Intermediate Similarity	0.7143	NPC106183
Intermediate Similarity	0.7143	NPC137096
Intermediate Similarity	0.7135	NPC470112
Intermediate Similarity	0.7135	NPC470903
Intermediate Similarity	0.7135	NPC471526
Intermediate Similarity	0.7135	NPC167763
Intermediate Similarity	0.7118	NPC153554
Intermediate Similarity	0.7114	NPC208757
Intermediate Similarity	0.7113	NPC476183
Intermediate Similarity	0.7111	NPC96224
Intermediate Similarity	0.7111	NPC24101

Drug Structure

NPD7978 OpenBabel08211712032D 78 78 0 0 1 0 0 0 0 0999 V2000 12.8259 4.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 -1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 6.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 4.9367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4203 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2608 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8405 -0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8551 7.4051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 3.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4203 2.9620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2608 2.9620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2753 4.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 0.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4057 0.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8405 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 6.9114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1158 4.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 7.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 5.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 4.9367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 2.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 3.4557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 1.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 0.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 4.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 8.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 4.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 4.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 4.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 5.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 8.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 6.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8259 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 5.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 4.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 5.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 5.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 4.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 5.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 -1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 7.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 11 23 1 0 0 0 0 12 45 1 0 0 0 0 13 1 1 1 0 0 0 13 28 1 0 0 0 0 13 36 1 0 0 0 0 14 2 1 6 0 0 0 14 24 1 0 0 0 0 14 46 1 0 0 0 0 15 3 1 1 0 0 0 15 25 1 0 0 0 0 15 47 1 0 0 0 0 16 4 1 1 0 0 0 16 26 1 0 0 0 0 16 48 1 0 0 0 0 17 5 1 6 0 0 0 17 27 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 20 10 1 1 0 0 0 20 30 1 0 0 0 0 20 38 1 0 0 0 0 21 11 1 6 0 0 0 21 29 1 0 0 0 0 21 39 1 0 0 0 0 22 12 1 6 0 0 0 22 31 1 0 0 0 0 22 40 1 0 0 0 0 23 37 2 0 0 0 0 23 51 1 0 0 0 0 24 32 1 1 0 0 0 24 42 1 0 0 0 0 25 33 1 1 0 0 0 25 41 1 0 0 0 0 26 34 1 1 0 0 0 26 43 1 0 0 0 0 27 35 1 6 0 0 0 27 44 1 0 0 0 0 28 40 2 3 0 0 0 28 52 1 0 0 0 0 29 38 2 3 0 0 0 29 53 1 0 0 0 0 30 44 2 3 0 0 0 30 54 1 0 0 0 0 31 41 2 3 0 0 0 31 55 1 0 0 0 0 32 39 2 3 0 0 0 32 56 1 0 0 0 0 33 43 2 3 0 0 0 33 57 1 0 0 0 0 34 42 2 3 0 0 0 34 58 1 0 0 0 0 35 59 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 45 64 1 0 0 0 0 46 65 1 0 0 0 0 47 66 1 0 0 0 0 48 67 1 0 0 0 0 49 68 1 0 0 0 0 50 69 1 0 0 0 0 51 70 1 0 0 0 0 52 71 1 0 0 0 0 53 72 1 0 0 0 0 54 73 1 0 0 0 0 55 74 1 0 0 0 0 56 75 1 0 0 0 0 57 76 1 0 0 0 0 58 77 1 0 0 0 0 60 78 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006523
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	857.38
ALogP	-5.4974
MLogP	2.56
XLogP	-6.728
HDA	24
HBD	17
Rotatable Bonds	45
TPSA	456.91
RO5 Violation	3