NPASS drugs

Drug Information

Drug ID:	NPD1186
Drug Name:
Molecular Formula:	C14H10ClF3N2O
Canonical SMILES:	FC([C@@]1(C#CC2CC2)NC(=Nc2c1cc(Cl)cc2)O)(F)F
Standard InCHI:	InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
Standard InCHIKey:	JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1186

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	402
0.1-0.2	4827
0.2-0.3	14704
0.3-0.4	8454
0.4-0.5	2148
0.5-0.6	335
0.6-0.7	19
0.7-0.8	1
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
Intermediate Similarity	0.7029	NPC317564
Remote Similarity	0.6533	NPC313352
Remote Similarity	0.6522	NPC314141
Remote Similarity	0.6519	NPC164802
Remote Similarity	0.6475	NPC205652
Remote Similarity	0.6391	NPC474430
Remote Similarity	0.634	NPC325599
Remote Similarity	0.6301	NPC328683
Remote Similarity	0.6301	NPC283130
Remote Similarity	0.6299	NPC78154
Remote Similarity	0.6231	NPC108339
Remote Similarity	0.6197	NPC288232
Remote Similarity	0.6183	NPC471320
Remote Similarity	0.6183	NPC471319
Remote Similarity	0.6154	NPC125416
Remote Similarity	0.6127	NPC470550
Remote Similarity	0.6058	NPC313810
Remote Similarity	0.6053	NPC226662
Remote Similarity	0.6047	NPC191444
Remote Similarity	0.6043	NPC302790
Remote Similarity	0.5969	NPC176858
Remote Similarity	0.5954	NPC108800
Remote Similarity	0.5938	NPC262295
Remote Similarity	0.5891	NPC111233
Remote Similarity	0.5891	NPC30445
Remote Similarity	0.5871	NPC476689
Remote Similarity	0.5871	NPC476687
Remote Similarity	0.5871	NPC476685
Remote Similarity	0.5857	NPC79618
Remote Similarity	0.5833	NPC187036
Remote Similarity	0.5816	NPC77294
Remote Similarity	0.5797	NPC178681
Remote Similarity	0.5782	NPC192209
Remote Similarity	0.5776	NPC2823
Remote Similarity	0.5769	NPC207428
Remote Similarity	0.5759	NPC300299
Remote Similarity	0.5743	NPC320656
Remote Similarity	0.5686	NPC474926
Remote Similarity	0.5676	NPC313449
Remote Similarity	0.5667	NPC179605
Remote Similarity	0.5667	NPC279385
Remote Similarity	0.5652	NPC83214
Remote Similarity	0.5634	NPC37584
Remote Similarity	0.5634	NPC434
Remote Similarity	0.5629	NPC103292
Remote Similarity	0.5629	NPC475915
Remote Similarity	0.5617	NPC207554
Remote Similarity	0.5616	NPC296163
Remote Similarity	0.5613	NPC478079
Remote Similarity	0.5613	NPC469949
Remote Similarity	0.5608	NPC313673
Remote Similarity	0.5608	NPC147957

Drug Structure

NPD1186 OpenBabel08211700192D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.4662 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2510 2.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 3.8462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 3.7565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 2.9937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 3.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.0000 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 0.8327 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -0.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 3 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 6 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000375
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	474120
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.04
ALogP	2.2785
MLogP	2.23
XLogP	4.816
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	44.62
RO5 Violation	0