NPASS drugs

Drug Information

Drug ID:	NPD7523
Drug Name:	Thymopentin
Molecular Formula:	C30H49N9O9
Canonical SMILES:	NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)C(C)C)O)CC(=O)O)O)N=C([C@H](CCCNC(=N)N)N)O
Standard InCHI:	InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
Standard InCHIKey:	PSWFFKRAVBDQEG-YGQNSOCVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7523

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	128
0.1-0.2	724
0.2-0.3	3440
0.3-0.4	9230
0.4-0.5	9627
0.5-0.6	6937
0.6-0.7	632
0.7-0.8	144
0.8-0.85	23
0.85-0.9	4
0.9-0.95	1
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	0.9078	NPC48202
High Similarity	0.8662	NPC274198
High Similarity	0.8662	NPC198254
High Similarity	0.8544	NPC276506
High Similarity	0.8531	NPC267237
Intermediate Similarity	0.8447	NPC196243
Intermediate Similarity	0.8431	NPC473580
Intermediate Similarity	0.8392	NPC326966
Intermediate Similarity	0.8365	NPC129486
Intermediate Similarity	0.8333	NPC61332
Intermediate Similarity	0.8333	NPC469243
Intermediate Similarity	0.8333	NPC240130
Intermediate Similarity	0.8299	NPC214988
Intermediate Similarity	0.8255	NPC326241
Intermediate Similarity	0.8252	NPC325651
Intermediate Similarity	0.8217	NPC475544
Intermediate Similarity	0.821	NPC475532
Intermediate Similarity	0.8182	NPC153554
Intermediate Similarity	0.8176	NPC223207
Intermediate Similarity	0.816	NPC165285
Intermediate Similarity	0.8143	NPC27581
Intermediate Similarity	0.8125	NPC304074
Intermediate Similarity	0.8125	NPC471771
Intermediate Similarity	0.8125	NPC290755
Intermediate Similarity	0.8067	NPC168861
Intermediate Similarity	0.8025	NPC280022
Intermediate Similarity	0.8024	NPC473404
Intermediate Similarity	0.8012	NPC61004
Intermediate Similarity	0.7939	NPC17698
Intermediate Similarity	0.7931	NPC296712
Intermediate Similarity	0.7929	NPC319950
Intermediate Similarity	0.7929	NPC283760
Intermediate Similarity	0.7914	NPC66490
Intermediate Similarity	0.7895	NPC94862
Intermediate Similarity	0.7877	NPC478147
Intermediate Similarity	0.7852	NPC314835
Intermediate Similarity	0.7838	NPC244866
Intermediate Similarity	0.7834	NPC56685
Intermediate Similarity	0.7829	NPC91953
Intermediate Similarity	0.78	NPC6570
Intermediate Similarity	0.7798	NPC97526
Intermediate Similarity	0.7798	NPC119652
Intermediate Similarity	0.7797	NPC477552
Intermediate Similarity	0.7797	NPC477550
Intermediate Similarity	0.7771	NPC302715
Intermediate Similarity	0.7763	NPC197921
Intermediate Similarity	0.7751	NPC170302
Intermediate Similarity	0.7751	NPC475564
Intermediate Similarity	0.7751	NPC475409
Intermediate Similarity	0.7746	NPC102959
Intermediate Similarity	0.7744	NPC328649
Intermediate Similarity	0.7742	NPC311658
Intermediate Similarity	0.7727	NPC477632
Intermediate Similarity	0.7727	NPC477638
Intermediate Similarity	0.7716	NPC241794
Intermediate Similarity	0.7714	NPC188867
Intermediate Similarity	0.7714	NPC281686
Intermediate Similarity	0.7714	NPC106551
Intermediate Similarity	0.7712	NPC469360
Intermediate Similarity	0.7709	NPC477551
Intermediate Similarity	0.7701	NPC477636
Intermediate Similarity	0.7701	NPC60516
Intermediate Similarity	0.7684	NPC477639
Intermediate Similarity	0.7658	NPC300443
Intermediate Similarity	0.7654	NPC114806
Intermediate Similarity	0.7643	NPC317254
Intermediate Similarity	0.764	NPC323336
Intermediate Similarity	0.764	NPC326349
Intermediate Similarity	0.7639	NPC474862
Intermediate Similarity	0.7639	NPC142577
Intermediate Similarity	0.7633	NPC473546
Intermediate Similarity	0.7628	NPC16188
Intermediate Similarity	0.7614	NPC477631
Intermediate Similarity	0.761	NPC202198
Intermediate Similarity	0.7593	NPC24617
Intermediate Similarity	0.7552	NPC239697
Intermediate Similarity	0.7551	NPC477937
Intermediate Similarity	0.7545	NPC46009
Intermediate Similarity	0.753	NPC209463
Intermediate Similarity	0.7515	NPC63931
Intermediate Similarity	0.75	NPC476353
Intermediate Similarity	0.7456	NPC306804
Intermediate Similarity	0.7452	NPC314114
Intermediate Similarity	0.745	NPC311753
Intermediate Similarity	0.744	NPC475204
Intermediate Similarity	0.744	NPC475123
Intermediate Similarity	0.744	NPC40234
Intermediate Similarity	0.7429	NPC474584
Intermediate Similarity	0.7417	NPC45191
Intermediate Similarity	0.7412	NPC471165
Intermediate Similarity	0.7407	NPC244509
Intermediate Similarity	0.7396	NPC89831
Intermediate Similarity	0.7391	NPC5194
Intermediate Similarity	0.7391	NPC261934
Intermediate Similarity	0.7368	NPC50016
Intermediate Similarity	0.7361	NPC142638
Intermediate Similarity	0.7361	NPC317784
Intermediate Similarity	0.7357	NPC329011
Intermediate Similarity	0.7342	NPC81026
Intermediate Similarity	0.7338	NPC64205
Intermediate Similarity	0.7338	NPC6913
Intermediate Similarity	0.7333	NPC161593
Intermediate Similarity	0.7333	NPC145888
Intermediate Similarity	0.7333	NPC16031
Intermediate Similarity	0.7329	NPC326079
Intermediate Similarity	0.7329	NPC233702
Intermediate Similarity	0.7322	NPC469443
Intermediate Similarity	0.7308	NPC476989
Intermediate Similarity	0.7293	NPC329295
Intermediate Similarity	0.729	NPC313694
Intermediate Similarity	0.729	NPC242159
Intermediate Similarity	0.7288	NPC96275
Intermediate Similarity	0.7284	NPC262166
Intermediate Similarity	0.7283	NPC269750
Intermediate Similarity	0.7283	NPC194671
Intermediate Similarity	0.7278	NPC266741
Intermediate Similarity	0.7273	NPC197470
Intermediate Similarity	0.7273	NPC244336
Intermediate Similarity	0.7267	NPC473491
Intermediate Similarity	0.7255	NPC470392
Intermediate Similarity	0.7255	NPC88667
Intermediate Similarity	0.7251	NPC248670
Intermediate Similarity	0.7251	NPC137627
Intermediate Similarity	0.7248	NPC47667
Intermediate Similarity	0.7239	NPC39431
Intermediate Similarity	0.7211	NPC56634
Intermediate Similarity	0.7209	NPC26108
Intermediate Similarity	0.7209	NPC476227
Intermediate Similarity	0.7209	NPC279871
Intermediate Similarity	0.7207	NPC51047
Intermediate Similarity	0.7203	NPC118202
Intermediate Similarity	0.72	NPC477637
Intermediate Similarity	0.7195	NPC476268
Intermediate Similarity	0.7179	NPC132636
Intermediate Similarity	0.7163	NPC474149
Intermediate Similarity	0.716	NPC324081
Intermediate Similarity	0.7151	NPC273755
Intermediate Similarity	0.7143	NPC328070
Intermediate Similarity	0.7134	NPC322526
Intermediate Similarity	0.7134	NPC197045
Intermediate Similarity	0.7118	NPC294516
Intermediate Similarity	0.7118	NPC107938
Intermediate Similarity	0.7118	NPC141957
Intermediate Similarity	0.711	NPC159767
Intermediate Similarity	0.711	NPC155506
Intermediate Similarity	0.711	NPC158277
Intermediate Similarity	0.7108	NPC56635
Intermediate Similarity	0.7099	NPC132771
Intermediate Similarity	0.7093	NPC230611
Intermediate Similarity	0.7093	NPC328494
Intermediate Similarity	0.7092	NPC258056
Intermediate Similarity	0.709	NPC220060
Intermediate Similarity	0.7086	NPC45037
Intermediate Similarity	0.7079	NPC235194
Intermediate Similarity	0.707	NPC473055
Intermediate Similarity	0.707	NPC473052
Intermediate Similarity	0.7056	NPC246591
Intermediate Similarity	0.7055	NPC311737
Intermediate Similarity	0.7055	NPC38458
Intermediate Similarity	0.7053	NPC478005
Intermediate Similarity	0.7053	NPC469444
Intermediate Similarity	0.7039	NPC321561
Intermediate Similarity	0.703	NPC476742
Intermediate Similarity	0.7025	NPC471201
Intermediate Similarity	0.7018	NPC473502
Intermediate Similarity	0.7014	NPC309808
Intermediate Similarity	0.7011	NPC136797
Intermediate Similarity	0.7011	NPC473402
Intermediate Similarity	0.7006	NPC207675
Intermediate Similarity	0.7006	NPC212699
Intermediate Similarity	0.7	NPC231705
Intermediate Similarity	0.7	NPC327481
Remote Similarity	0.6988	NPC476741
Remote Similarity	0.6986	NPC82963
Remote Similarity	0.6983	NPC299806
Remote Similarity	0.6978	NPC470728
Remote Similarity	0.6977	NPC186617
Remote Similarity	0.6975	NPC119569
Remote Similarity	0.6968	NPC257390
Remote Similarity	0.6968	NPC48909
Remote Similarity	0.6964	NPC62104
Remote Similarity	0.6964	NPC1390
Remote Similarity	0.6964	NPC319320
Remote Similarity	0.6964	NPC287757
Remote Similarity	0.6957	NPC80514
Remote Similarity	0.6952	NPC473450
Remote Similarity	0.6951	NPC476743
Remote Similarity	0.695	NPC142297
Remote Similarity	0.6948	NPC271808
Remote Similarity	0.6943	NPC469445
Remote Similarity	0.6943	NPC470441
Remote Similarity	0.6936	NPC473693
Remote Similarity	0.6936	NPC471568
Remote Similarity	0.6927	NPC294951
Remote Similarity	0.6923	NPC319579
Remote Similarity	0.6919	NPC302597
Remote Similarity	0.6918	NPC238412
Remote Similarity	0.6914	NPC473354
Remote Similarity	0.6914	NPC473804
Remote Similarity	0.6911	NPC194699

Drug Structure

NPD7523 OpenBabel08211712022D 63 63 0 0 1 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 4.3301 -8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -13.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -11.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -13.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -13.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 18 40 1 0 0 0 0 19 6 1 6 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 7 1 6 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 15 1 1 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 14 1 1 0 0 0 22 29 1 0 0 0 0 22 38 1 0 0 0 0 23 41 2 0 0 0 0 23 42 1 0 0 0 0 24 16 1 6 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 36 2 3 0 0 0 25 43 1 0 0 0 0 26 37 2 3 0 0 0 26 44 1 0 0 0 0 27 39 2 3 0 0 0 27 45 1 0 0 0 0 28 38 2 3 0 0 0 28 46 1 0 0 0 0 29 47 2 0 0 0 0 29 48 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 40 57 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 44 60 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 48 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001539
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	451417
ChEBI
CAS Number

Drug Properties

Molecular Weight	679.37
ALogP	-4.7678
MLogP	2.78
XLogP	-2.518
HDA	17
HBD	12
Rotatable Bonds	35
TPSA	339.13
RO5 Violation	3