NPASS drugs

Drug Information

Drug ID:	NPD1191
Drug Name:	T-607
Molecular Formula:	C14H10F5N3O4S
Canonical SMILES:	COc1ccc(cc1NC(=N)O)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
Standard InCHI:	InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)
Standard InCHIKey:	FSXLOWIFSZNIMV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1191

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	270
0.1-0.2	6321
0.2-0.3	7139
0.3-0.4	10331
0.4-0.5	6303
0.5-0.6	502
0.6-0.7	24
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6786	NPC260601
Remote Similarity	0.6755	NPC264782
Remote Similarity	0.6667	NPC476462
Remote Similarity	0.6576	NPC473432
Remote Similarity	0.6497	NPC315257
Remote Similarity	0.6488	NPC476475
Remote Similarity	0.6429	NPC314948
Remote Similarity	0.6398	NPC315632
Remote Similarity	0.6345	NPC478049
Remote Similarity	0.6337	NPC168750
Remote Similarity	0.6257	NPC47986
Remote Similarity	0.625	NPC297584
Remote Similarity	0.6234	NPC226914
Remote Similarity	0.6229	NPC473769
Remote Similarity	0.619	NPC208022
Remote Similarity	0.6168	NPC473987
Remote Similarity	0.6117	NPC73280
Remote Similarity	0.6087	NPC321869
Remote Similarity	0.6065	NPC255721
Remote Similarity	0.6039	NPC76327
Remote Similarity	0.6034	NPC314113
Remote Similarity	0.6033	NPC306366
Remote Similarity	0.6012	NPC471306
Remote Similarity	0.6012	NPC471321
Remote Similarity	0.5988	NPC237227
Remote Similarity	0.5987	NPC311660
Remote Similarity	0.5969	NPC290069
Remote Similarity	0.596	NPC70201
Remote Similarity	0.5956	NPC112766
Remote Similarity	0.5938	NPC220560
Remote Similarity	0.5902	NPC111492
Remote Similarity	0.5902	NPC203424
Remote Similarity	0.5902	NPC206372
Remote Similarity	0.5873	NPC1527
Remote Similarity	0.5851	NPC204179
Remote Similarity	0.585	NPC475411
Remote Similarity	0.5848	NPC313466
Remote Similarity	0.5838	NPC70549
Remote Similarity	0.5824	NPC40209
Remote Similarity	0.5812	NPC85482
Remote Similarity	0.5798	NPC118511
Remote Similarity	0.5795	NPC204156
Remote Similarity	0.5792	NPC13397
Remote Similarity	0.5775	NPC285635
Remote Similarity	0.5775	NPC231862
Remote Similarity	0.5765	NPC116096
Remote Similarity	0.5745	NPC315498
Remote Similarity	0.5745	NPC230942
Remote Similarity	0.5722	NPC473874
Remote Similarity	0.5722	NPC301163
Remote Similarity	0.5714	NPC322735
Remote Similarity	0.5714	NPC292143
Remote Similarity	0.5714	NPC139506
Remote Similarity	0.5691	NPC93653
Remote Similarity	0.5685	NPC118776
Remote Similarity	0.5685	NPC197335
Remote Similarity	0.5684	NPC70172
Remote Similarity	0.5672	NPC110741
Remote Similarity	0.5672	NPC242928
Remote Similarity	0.5671	NPC323948
Remote Similarity	0.5671	NPC316756
Remote Similarity	0.5661	NPC57105
Remote Similarity	0.5661	NPC257763
Remote Similarity	0.5657	NPC314659
Remote Similarity	0.5654	NPC314861
Remote Similarity	0.5652	NPC128823
Remote Similarity	0.5648	NPC258773
Remote Similarity	0.5644	NPC222982
Remote Similarity	0.5635	NPC222592
Remote Similarity	0.5635	NPC168486
Remote Similarity	0.5628	NPC469829
Remote Similarity	0.5625	NPC9336
Remote Similarity	0.5625	NPC208280
Remote Similarity	0.5606	NPC472163
Remote Similarity	0.5606	NPC474798
Remote Similarity	0.5606	NPC161887
Remote Similarity	0.56	NPC42591

Drug Structure

NPD1191 OpenBabel08211700192D 31 32 0 0 0 0 0 0 0 0999 V2000 3.3591 3.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 1.6796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -1.6796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 1.6796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -1.6796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 5.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 3.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 2.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 4.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 4.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 27 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011212
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.03
ALogP	1.3357
MLogP	1.57
XLogP	2.717
HDA	6
HBD	4
Rotatable Bonds	13
TPSA	119.89
RO5 Violation	0