NPASS drugs

Drug Information

Drug ID:	NPD3247
Drug Name:
Molecular Formula:	C19H15F4N5O2
Canonical SMILES:	N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)O[C@@H](C1)C(F)(F)F)F
Standard InCHI:	InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
Standard InCHIKey:	MELQHVBGGSKVJQ-YJBOKZPZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3247

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	302
0.1-0.2	2497
0.2-0.3	11285
0.3-0.4	12566
0.4-0.5	1761
0.5-0.6	1654
0.6-0.7	807
0.7-0.8	18
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7286	NPC472064
Intermediate Similarity	0.7246	NPC284338
Intermediate Similarity	0.7233	NPC106824
Intermediate Similarity	0.7225	NPC472063
Intermediate Similarity	0.7225	NPC472062
Intermediate Similarity	0.7225	NPC472069
Intermediate Similarity	0.7204	NPC472065
Intermediate Similarity	0.7129	NPC118084
Intermediate Similarity	0.7122	NPC216550
Intermediate Similarity	0.7103	NPC472070

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Drug Structure

NPD3247 OpenBabel08211703112D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.0544 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 4.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.9829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2540 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3916 2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 2.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 3.7677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 3.5831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 5.8827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 2.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 0.3827 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 -6.1200 0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 24 3 0 0 0 0 9 10 1 0 0 0 0 9 26 2 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 1 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 29 2 0 0 0 0 17 25 2 0 0 0 0 17 28 1 0 0 0 0 17 30 1 0 0 0 0 18 1 1 1 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018010
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71305058
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.12
ALogP	1.4117
MLogP	2.34
XLogP	4.546
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	110.89
RO5 Violation	0