NPASS drugs

Drug Information

Drug ID:	NPD3100
Drug Name:	ALX-0646
Molecular Formula:	C18H25N3
Canonical SMILES:	CN(CCc1c[nH]c2c1cc(cc2)C1=CCN(CC1)C)C
Standard InCHI:	InChI=1S/C18H25N3/c1-20(2)9-6-16-13-19-18-5-4-15(12-17(16)18)14-7-10-21(3)11-8-14/h4-5,7,12-13,19H,6,8-11H2,1-3H3
Standard InCHIKey:	RQTZMTMTBWAQAI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3100

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	737
0.1-0.2	7871
0.2-0.3	14230
0.3-0.4	4225
0.4-0.5	1497
0.5-0.6	1085
0.6-0.7	763
0.7-0.8	333
0.8-0.85	66
0.85-0.9	63
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	0.9424	NPC73767
High Similarity	0.9357	NPC469783
High Similarity	0.9357	NPC469779
High Similarity	0.9357	NPC469761
High Similarity	0.9357	NPC469784
High Similarity	0.9357	NPC469780
High Similarity	0.9357	NPC469768
High Similarity	0.9357	NPC469767
High Similarity	0.9291	NPC469766
High Similarity	0.9286	NPC110126

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3100 OpenBabel08211702562D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7202 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 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 -0.0511 -4.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015418
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.20
ALogP	0.7311
MLogP	3.11
XLogP	2.129
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	22.27
RO5 Violation	0