NPASS drugs

Drug Information

Drug ID:	NPD7118
Drug Name:
Molecular Formula:	C28H39N7O9
Canonical SMILES:	O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)N=C(O)C)C(=NCC(=N[C@@H](C(=NCC(=N)O)O)C)O)O
Standard InCHI:	InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
Standard InCHIKey:	GFJRASPBQLDRRY-TWTQBQJDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7118

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	124
0.1-0.2	771
0.2-0.3	2931
0.3-0.4	9378
0.4-0.5	9362
0.5-0.6	7317
0.6-0.7	697
0.7-0.8	248
0.8-0.85	40
0.85-0.9	19
0.9-0.95	3
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	0.932	NPC262166
High Similarity	0.906	NPC56685
High Similarity	0.902	NPC241794
High Similarity	0.8933	NPC261934
High Similarity	0.8933	NPC202198
High Similarity	0.8933	NPC5194
High Similarity	0.879	NPC302597
High Similarity	0.8742	NPC328494
High Similarity	0.8725	NPC16188
High Similarity	0.8693	NPC476268
High Similarity	0.8693	NPC244509
High Similarity	0.8679	NPC475204
High Similarity	0.8679	NPC475123
High Similarity	0.8675	NPC473491
High Similarity	0.8662	NPC63931
High Similarity	0.8634	NPC136797
High Similarity	0.8618	NPC233702
High Similarity	0.8553	NPC141957
High Similarity	0.8526	NPC244336
High Similarity	0.8509	NPC89831
High Similarity	0.8503	NPC242159
High Similarity	0.8503	NPC313694
Intermediate Similarity	0.8457	NPC137627
Intermediate Similarity	0.8438	NPC328649
Intermediate Similarity	0.8405	NPC471165
Intermediate Similarity	0.8405	NPC26108
Intermediate Similarity	0.8389	NPC476989
Intermediate Similarity	0.8385	NPC280022
Intermediate Similarity	0.8344	NPC323336
Intermediate Similarity	0.8344	NPC326349
Intermediate Similarity	0.8344	NPC306804
Intermediate Similarity	0.8313	NPC472923
Intermediate Similarity	0.8272	NPC129486
Intermediate Similarity	0.8261	NPC61004
Intermediate Similarity	0.8242	NPC50016
Intermediate Similarity	0.8221	NPC40234
Intermediate Similarity	0.8221	NPC46009
Intermediate Similarity	0.8182	NPC17698
Intermediate Similarity	0.8144	NPC194671
Intermediate Similarity	0.8144	NPC269750
Intermediate Similarity	0.8144	NPC97526
Intermediate Similarity	0.8144	NPC119652
Intermediate Similarity	0.8121	NPC475532
Intermediate Similarity	0.8121	NPC273755
Intermediate Similarity	0.8107	NPC470903
Intermediate Similarity	0.8107	NPC167763
Intermediate Similarity	0.8107	NPC470112
Intermediate Similarity	0.8101	NPC473580
Intermediate Similarity	0.8098	NPC209463
Intermediate Similarity	0.8098	NPC107938
Intermediate Similarity	0.8098	NPC294516
Intermediate Similarity	0.8095	NPC130309
Intermediate Similarity	0.8072	NPC476227
Intermediate Similarity	0.8072	NPC165285
Intermediate Similarity	0.8072	NPC155506
Intermediate Similarity	0.8072	NPC279871
Intermediate Similarity	0.8072	NPC159767
Intermediate Similarity	0.8052	NPC81026
Intermediate Similarity	0.8012	NPC248670
Intermediate Similarity	0.8012	NPC469243
Intermediate Similarity	0.8	NPC274198
Intermediate Similarity	0.8	NPC198254
Intermediate Similarity	0.7987	NPC287401
Intermediate Similarity	0.7987	NPC266741
Intermediate Similarity	0.7987	NPC315266
Intermediate Similarity	0.7962	NPC324081
Intermediate Similarity	0.7955	NPC477638
Intermediate Similarity	0.7955	NPC477632
Intermediate Similarity	0.7952	NPC230611
Intermediate Similarity	0.7941	NPC477637
Intermediate Similarity	0.7935	NPC314358
Intermediate Similarity	0.7931	NPC61332
Intermediate Similarity	0.7931	NPC240130
Intermediate Similarity	0.7929	NPC475421
Intermediate Similarity	0.7929	NPC45037
Intermediate Similarity	0.7922	NPC315283
Intermediate Similarity	0.7922	NPC314388
Intermediate Similarity	0.7919	NPC94862
Intermediate Similarity	0.7907	NPC299806
Intermediate Similarity	0.7901	NPC475544
Intermediate Similarity	0.7892	NPC276506
Intermediate Similarity	0.7871	NPC316008
Intermediate Similarity	0.7871	NPC313867
Intermediate Similarity	0.7866	NPC223207
Intermediate Similarity	0.7857	NPC473354
Intermediate Similarity	0.7857	NPC473402
Intermediate Similarity	0.7857	NPC251439
Intermediate Similarity	0.7841	NPC477631
Intermediate Similarity	0.784	NPC287757
Intermediate Similarity	0.784	NPC319320
Intermediate Similarity	0.7836	NPC473404
Intermediate Similarity	0.7829	NPC477636
Intermediate Similarity	0.7818	NPC254700
Intermediate Similarity	0.7818	NPC471771
Intermediate Similarity	0.7818	NPC290755
Intermediate Similarity	0.7818	NPC304074
Intermediate Similarity	0.7812	NPC39431
Intermediate Similarity	0.7811	NPC196243
Intermediate Similarity	0.7809	NPC477639
Intermediate Similarity	0.7809	NPC329295
Intermediate Similarity	0.7806	NPC476978
Intermediate Similarity	0.78	NPC257390
Intermediate Similarity	0.7751	NPC158277
Intermediate Similarity	0.7746	NPC294951
Intermediate Similarity	0.774	NPC6975
Intermediate Similarity	0.7712	NPC109580
Intermediate Similarity	0.7692	NPC52748
Intermediate Similarity	0.7674	NPC153554
Intermediate Similarity	0.7673	NPC2501
Intermediate Similarity	0.7671	NPC252878
Intermediate Similarity	0.7654	NPC59827
Intermediate Similarity	0.7654	NPC184933
Intermediate Similarity	0.7644	NPC471049
Intermediate Similarity	0.7644	NPC471048
Intermediate Similarity	0.7644	NPC471050
Intermediate Similarity	0.763	NPC476321
Intermediate Similarity	0.7628	NPC91953
Intermediate Similarity	0.7622	NPC469898
Intermediate Similarity	0.7619	NPC175726
Intermediate Similarity	0.7619	NPC46427
Intermediate Similarity	0.7619	NPC474082
Intermediate Similarity	0.7614	NPC96275
Intermediate Similarity	0.7614	NPC4910
Intermediate Similarity	0.7614	NPC329731
Intermediate Similarity	0.7603	NPC202521
Intermediate Similarity	0.76	NPC469666
Intermediate Similarity	0.7598	NPC302715
Intermediate Similarity	0.7586	NPC471526
Intermediate Similarity	0.7582	NPC248283
Intermediate Similarity	0.7576	NPC469901
Intermediate Similarity	0.7574	NPC196091
Intermediate Similarity	0.7571	NPC102959
Intermediate Similarity	0.7564	NPC197921
Intermediate Similarity	0.7561	NPC197743
Intermediate Similarity	0.7561	NPC297145
Intermediate Similarity	0.756	NPC473502
Intermediate Similarity	0.7557	NPC276120
Intermediate Similarity	0.7544	NPC477462
Intermediate Similarity	0.7534	NPC476990
Intermediate Similarity	0.7534	NPC200964
Intermediate Similarity	0.7531	NPC122590
Intermediate Similarity	0.7528	NPC60516
Intermediate Similarity	0.7528	NPC51047
Intermediate Similarity	0.7528	NPC473305
Intermediate Similarity	0.7528	NPC163961
Intermediate Similarity	0.7527	NPC477527
Intermediate Similarity	0.7527	NPC477550
Intermediate Similarity	0.7527	NPC477552
Intermediate Similarity	0.7516	NPC469360
Intermediate Similarity	0.7515	NPC186617
Intermediate Similarity	0.7515	NPC66490
Intermediate Similarity	0.75	NPC471820
Intermediate Similarity	0.75	NPC240848
Intermediate Similarity	0.75	NPC138083
Intermediate Similarity	0.75	NPC471821
Intermediate Similarity	0.7484	NPC262077
Intermediate Similarity	0.7484	NPC64205
Intermediate Similarity	0.7484	NPC6570
Intermediate Similarity	0.7471	NPC39822
Intermediate Similarity	0.7471	NPC32064
Intermediate Similarity	0.7471	NPC471568
Intermediate Similarity	0.7471	NPC473693
Intermediate Similarity	0.7468	NPC141050
Intermediate Similarity	0.7452	NPC269398
Intermediate Similarity	0.7452	NPC263493
Intermediate Similarity	0.7451	NPC326966
Intermediate Similarity	0.7446	NPC477551
Intermediate Similarity	0.7442	NPC164608
Intermediate Similarity	0.7436	NPC92784
Intermediate Similarity	0.7436	NPC476133
Intermediate Similarity	0.7436	NPC470884
Intermediate Similarity	0.7436	NPC178662
Intermediate Similarity	0.7436	NPC98424
Intermediate Similarity	0.7434	NPC200589
Intermediate Similarity	0.7434	NPC325651
Intermediate Similarity	0.7432	NPC27581
Intermediate Similarity	0.7421	NPC209509
Intermediate Similarity	0.7421	NPC5620
Intermediate Similarity	0.7417	NPC319766
Intermediate Similarity	0.7407	NPC7817
Intermediate Similarity	0.7407	NPC475168
Intermediate Similarity	0.7403	NPC328763
Intermediate Similarity	0.7389	NPC48202
Intermediate Similarity	0.7389	NPC322526
Intermediate Similarity	0.7386	NPC255447
Intermediate Similarity	0.7381	NPC133470
Intermediate Similarity	0.7381	NPC191863
Intermediate Similarity	0.7381	NPC289776
Intermediate Similarity	0.7374	NPC246591
Intermediate Similarity	0.7372	NPC471264
Intermediate Similarity	0.7372	NPC471265
Intermediate Similarity	0.7371	NPC170302
Intermediate Similarity	0.7371	NPC475564
Intermediate Similarity	0.7371	NPC475409
Intermediate Similarity	0.7368	NPC473322
Intermediate Similarity	0.7368	NPC296712
Intermediate Similarity	0.7347	NPC319950
Intermediate Similarity	0.7347	NPC283760
Intermediate Similarity	0.7342	NPC150712
Intermediate Similarity	0.7329	NPC329761

Drug Structure

NPD7118 OpenBabel08211711362D 52 54 0 0 1 0 0 0 0 0999 V2000 5.4338 -2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -3.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6007 -2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5644 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9608 -1.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7226 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6609 -5.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4699 -5.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -4.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -1.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -2.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -2.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 -3.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5425 -1.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -6.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -1.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -4.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -2.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3834 -5.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -4.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8515 -2.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6790 -7.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -5.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -3.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 13 24 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 1 1 6 0 0 0 15 25 1 0 0 0 0 15 32 1 0 0 0 0 16 33 2 3 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 1 0 0 0 20 10 1 6 0 0 0 20 27 1 0 0 0 0 20 33 1 0 0 0 0 21 28 1 6 0 0 0 21 34 1 0 0 0 0 22 26 1 6 0 0 0 22 35 1 0 0 0 0 23 29 2 0 0 0 0 23 39 1 0 0 0 0 24 32 2 3 0 0 0 24 40 1 0 0 0 0 25 30 2 3 0 0 0 25 41 1 0 0 0 0 26 31 2 3 0 0 0 26 42 1 0 0 0 0 27 34 1 0 0 0 0 27 43 2 0 0 0 0 28 35 1 0 0 0 0 28 44 2 0 0 0 0 29 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011818
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	617.28
ALogP	-4.3978
MLogP	2.78
XLogP	-1.367
HDA	15
HBD	8
Rotatable Bonds	23
TPSA	255.52
RO5 Violation	3