NPASS drugs

Drug Information

Drug ID:	NPD6140
Drug Name:
Molecular Formula:	C25H20N4O
Canonical SMILES:	Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2
Standard InCHI:	InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
Standard InCHIKey:	AZEXWHKOMMASPA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6140

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	533
0.1-0.2	3125
0.2-0.3	9581
0.3-0.4	6275
0.4-0.5	8080
0.5-0.6	2115
0.6-0.7	959
0.7-0.8	217
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8592	NPC180504
Intermediate Similarity	0.8186	NPC285558
Intermediate Similarity	0.8164	NPC167860
Intermediate Similarity	0.8164	NPC123976
Intermediate Similarity	0.8119	NPC287437
Intermediate Similarity	0.7961	NPC475774
Intermediate Similarity	0.79	NPC314954
Intermediate Similarity	0.7885	NPC323345
Intermediate Similarity	0.7885	NPC470164
Intermediate Similarity	0.7882	NPC194967

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Drug Structure

NPD6140 OpenBabel08211709092D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 4.5436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 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 4.5468 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24857794
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.16
ALogP	-0.027
MLogP	3.66
XLogP	5.562
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	52.83
RO5 Violation	1