NPASS drugs

Drug Information

Drug ID:	NPD7643
Drug Name:	THR-18
Molecular Formula:	C31H52N6O13S
Canonical SMILES:	CSCC[C@@H](C(=N[C@H](C(=O)O)CC(=O)O)O)N=C([C@H]([C@H](CC)C)N=C([C@H]([C@H](CC)C)N=C([C@@H](N=C([C@H](CCC(=O)O)N)O)CCC(=O)O)O)O)O
Standard InCHI:	InChI=1S/C31H52N6O13S/c1-6-15(3)24(29(47)34-19(12-13-51-5)27(45)35-20(31(49)50)14-23(42)43)37-30(48)25(16(4)7-2)36-28(46)18(9-11-22(40)41)33-26(44)17(32)8-10-21(38)39/h15-20,24-25H,6-14,32H2,1-5H3,(H,33,44)(H,34,47)(H,35,45)(H,36,46)(H,37,48)(H,38,39)(H,40,41)(H,42,43)(H,49,50)/t15-,16-,17-,18-,19-,20-,24-,25-/m0/s1
Standard InCHIKey:	ZZJDFQGQJLKEHI-LUJVWKKQSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7643

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	47
0.1-0.2	10437
0.2-0.3	16018
0.3-0.4	3719
0.4-0.5	450
0.5-0.6	169
0.6-0.7	35
0.7-0.8	14
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8052	NPC126779
Intermediate Similarity	0.7532	NPC325597
Intermediate Similarity	0.7532	NPC174304
Intermediate Similarity	0.7468	NPC319046
Intermediate Similarity	0.7403	NPC289691
Intermediate Similarity	0.7273	NPC327252
Intermediate Similarity	0.7108	NPC315897
Intermediate Similarity	0.7105	NPC317143
Intermediate Similarity	0.7105	NPC321536
Intermediate Similarity	0.7105	NPC316826
Intermediate Similarity	0.7045	NPC314466
Intermediate Similarity	0.7013	NPC321419
Intermediate Similarity	0.7013	NPC143722
Intermediate Similarity	0.7013	NPC327170
Intermediate Similarity	0.7013	NPC329564
Remote Similarity	0.6883	NPC327748
Remote Similarity	0.6883	NPC321468
Remote Similarity	0.6842	NPC318260
Remote Similarity	0.6813	NPC155670
Remote Similarity	0.6813	NPC145748
Remote Similarity	0.6813	NPC95478
Remote Similarity	0.6747	NPC472579
Remote Similarity	0.6739	NPC227051
Remote Similarity	0.6737	NPC477729
Remote Similarity	0.6711	NPC38463
Remote Similarity	0.6711	NPC325985
Remote Similarity	0.6627	NPC470110
Remote Similarity	0.6623	NPC317147
Remote Similarity	0.6579	NPC322573
Remote Similarity	0.6579	NPC327831
Remote Similarity	0.6506	NPC470109
Remote Similarity	0.6458	NPC193386
Remote Similarity	0.6447	NPC321118
Remote Similarity	0.6447	NPC316889
Remote Similarity	0.6413	NPC84128
Remote Similarity	0.6413	NPC53858
Remote Similarity	0.6386	NPC470108
Remote Similarity	0.6316	NPC197087
Remote Similarity	0.6316	NPC190184
Remote Similarity	0.625	NPC254541
Remote Similarity	0.625	NPC476248
Remote Similarity	0.625	NPC320598
Remote Similarity	0.619	NPC325339
Remote Similarity	0.619	NPC72401
Remote Similarity	0.6125	NPC189301
Remote Similarity	0.6125	NPC176164
Remote Similarity	0.6104	NPC189178
Remote Similarity	0.6104	NPC263065
Remote Similarity	0.6092	NPC478256
Remote Similarity	0.6078	NPC117829
Remote Similarity	0.5978	NPC316242
Remote Similarity	0.5974	NPC322946
Remote Similarity	0.5955	NPC141325
Remote Similarity	0.5926	NPC190385
Remote Similarity	0.5921	NPC84636
Remote Similarity	0.5921	NPC43204
Remote Similarity	0.5921	NPC170739
Remote Similarity	0.5921	NPC174246
Remote Similarity	0.5921	NPC152451
Remote Similarity	0.5921	NPC328378
Remote Similarity	0.5921	NPC226027
Remote Similarity	0.5921	NPC193989
Remote Similarity	0.5914	NPC478017
Remote Similarity	0.5914	NPC315535
Remote Similarity	0.5914	NPC315131
Remote Similarity	0.5905	NPC132931
Remote Similarity	0.5889	NPC138435
Remote Similarity	0.587	NPC472594
Remote Similarity	0.5862	NPC306696
Remote Similarity	0.5862	NPC250953
Remote Similarity	0.5844	NPC125736
Remote Similarity	0.5844	NPC137958
Remote Similarity	0.5844	NPC273330
Remote Similarity	0.5844	NPC319175
Remote Similarity	0.5833	NPC477730
Remote Similarity	0.5806	NPC37681
Remote Similarity	0.5806	NPC191774
Remote Similarity	0.5789	NPC227850
Remote Similarity	0.5789	NPC153370
Remote Similarity	0.5773	NPC320936
Remote Similarity	0.5761	NPC476324
Remote Similarity	0.5761	NPC476130
Remote Similarity	0.575	NPC102815
Remote Similarity	0.575	NPC2801
Remote Similarity	0.573	NPC476291
Remote Similarity	0.5714	NPC43219
Remote Similarity	0.5714	NPC80350
Remote Similarity	0.5714	NPC62045
Remote Similarity	0.5714	NPC245027
Remote Similarity	0.5714	NPC162620
Remote Similarity	0.57	NPC473495
Remote Similarity	0.5696	NPC317815
Remote Similarity	0.5678	NPC477237
Remote Similarity	0.5658	NPC204364
Remote Similarity	0.5652	NPC472595
Remote Similarity	0.5652	NPC86064
Remote Similarity	0.5641	NPC114990
Remote Similarity	0.5618	NPC193280
Remote Similarity	0.5618	NPC314273
Remote Similarity	0.5607	NPC475440
Remote Similarity	0.56	NPC477728

Drug Structure

NPD7643 OpenBabel08211712022D 62 61 0 0 1 0 0 0 0 0999 V2000 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 1 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8564 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2583 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4545 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 13.8564 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 51 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 15 3 1 1 0 0 0 15 24 1 0 0 0 0 16 4 1 6 0 0 0 16 25 1 0 0 0 0 17 8 1 6 0 0 0 17 26 1 0 0 0 0 17 32 1 0 0 0 0 18 9 1 6 0 0 0 18 28 1 0 0 0 0 18 33 1 0 0 0 0 19 12 1 1 0 0 0 19 27 1 0 0 0 0 19 34 1 0 0 0 0 20 14 1 1 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 38 2 0 0 0 0 21 39 1 0 0 0 0 22 40 2 0 0 0 0 22 41 1 0 0 0 0 23 42 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 6 0 0 0 24 37 1 0 0 0 0 25 30 1 1 0 0 0 25 36 1 0 0 0 0 26 33 2 3 0 0 0 26 44 1 0 0 0 0 27 35 2 3 0 0 0 27 45 1 0 0 0 0 28 36 2 3 0 0 0 28 46 1 0 0 0 0 29 34 2 3 0 0 0 29 47 1 0 0 0 0 30 37 2 3 0 0 0 30 48 1 0 0 0 0 31 49 2 0 0 0 0 31 50 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 39 54 1 0 0 0 0 41 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 47 60 1 0 0 0 0 48 61 1 0 0 0 0 50 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008167
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	748.33
ALogP	-3.3214
MLogP	2.67
XLogP	-1.948
HDA	19
HBD	10
Rotatable Bonds	41
TPSA	363.47
RO5 Violation	3