NPASS drugs

Drug Information

Drug ID:	NPD4649
Drug Name:
Molecular Formula:	C21H27N5
Canonical SMILES:	NCCCCN([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2
Standard InCHI:	InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
Standard InCHIKey:	WVLHHLRVNDMIAR-IBGZPJMESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4649

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	1043
0.1-0.2	11100
0.2-0.3	13099
0.3-0.4	2401
0.4-0.5	1363
0.5-0.6	1127
0.6-0.7	598
0.7-0.8	144
0.8-0.85	12
0.85-0.9	3
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	0.8727	NPC470203
High Similarity	0.8667	NPC470204
High Similarity	0.8571	NPC114209
Intermediate Similarity	0.8443	NPC122141
Intermediate Similarity	0.843	NPC317054
Intermediate Similarity	0.8274	NPC300238
Intermediate Similarity	0.8253	NPC325903
Intermediate Similarity	0.8128	NPC469308
Intermediate Similarity	0.8121	NPC469811
Intermediate Similarity	0.809	NPC307191

Showing 1 to 10 of 200 entries

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Drug Structure

NPD4649 OpenBabel08211705262D 29 32 0 0 1 0 0 0 0 0999 V2000 6.0468 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -0.2024 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 0.0000 1.0000 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 1.7321 -2.0000 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 5.0468 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 0.6636 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 -0.8660 2.5000 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 0.8660 1.5000 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 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -1.7321 3.0000 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 3.5686 0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 2.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 1 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000040
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11256587
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.23
ALogP	-2.2623
MLogP	3.22
XLogP	3.449
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	70.83
RO5 Violation	0