NPASS drugs

Drug Information

Drug ID:	NPD4374
Drug Name:
Molecular Formula:	C21H20N4
Canonical SMILES:	[nH]1ccc(=Nc2ccc(cc2)NCCc2c[nH]c3c2cccc3)cc1
Standard InCHI:	InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
Standard InCHIKey:	CEGSUKYESLWKJP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4374

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	804
0.1-0.2	8491
0.2-0.3	13803
0.3-0.4	4086
0.4-0.5	1422
0.5-0.6	1052
0.6-0.7	766
0.7-0.8	324
0.8-0.85	75
0.85-0.9	47
0.9-0.95	20
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	0.922	NPC469780
High Similarity	0.922	NPC469767
High Similarity	0.922	NPC469779
High Similarity	0.922	NPC469783
High Similarity	0.922	NPC469761
High Similarity	0.922	NPC469784
High Similarity	0.922	NPC469768
High Similarity	0.9209	NPC96102
High Similarity	0.9167	NPC143872
High Similarity	0.9167	NPC288838

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Drug Structure

NPD4374 OpenBabel08211705262D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 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 4.5468 1.7976 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 8.0109 1.7976 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 8.8769 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 -0.2024 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 0.9781 -0.2079 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 3.6808 0.2976 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 1.2976 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 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 0.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 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 6.2788 1.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002133
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11609586
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.17
ALogP	-1.4194
MLogP	3.33
XLogP	4.789
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	52.21
RO5 Violation	0