NPASS drugs

Drug Information

Drug ID:	NPD6178
Drug Name:	Pradigastat
Molecular Formula:	C25H24F3N3O2
Canonical SMILES:	OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cn1)Nc1ccc(nc1)C(F)(F)F
Standard InCHI:	InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-
Standard InCHIKey:	GXALXAKNHIROPE-QAQDUYKDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6178

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	239
0.1-0.2	1376
0.2-0.3	9044
0.3-0.4	14840
0.4-0.5	2582
0.5-0.6	1317
0.6-0.7	1196
0.7-0.8	294
0.8-0.85	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8324	NPC62749
Intermediate Similarity	0.809	NPC213468
Intermediate Similarity	0.7935	NPC321708
Intermediate Similarity	0.7898	NPC78020
Intermediate Similarity	0.7821	NPC469938
Intermediate Similarity	0.7821	NPC203468
Intermediate Similarity	0.7821	NPC110500
Intermediate Similarity	0.7821	NPC149155
Intermediate Similarity	0.7789	NPC474916
Intermediate Similarity	0.7778	NPC267885

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Drug Structure

NPD6178 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 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 -6.9282 0.0000 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 -6.0622 0.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.8660 1.5000 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 -3.4641 2.0000 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 -9.5263 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 1 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 -5.1962 0.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -10.3923 -4.0000 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 2.7321 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 F 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 13 1 1 0 0 0 17 18 1 6 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001784
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.18
ALogP	0.8829
MLogP	3.33
XLogP	8.147
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	75.11
RO5 Violation	1