NPASS drugs

Drug Information

Drug ID:	NPD3776
Drug Name:	CGP-52411
Molecular Formula:	C20H15N3O2
Canonical SMILES:	OC1=NC(=O)c2c1cc(Nc1ccccc1)c(c2)Nc1ccccc1
Standard InCHI:	InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)
Standard InCHIKey:	AAALVYBICLMAMA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3776

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	278
0.1-0.2	1720
0.2-0.3	7534
0.3-0.4	8331
0.4-0.5	9734
0.5-0.6	2782
0.6-0.7	484
0.7-0.8	26
0.8-0.85	1
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	0.8053	NPC31700
Intermediate Similarity	0.7771	NPC471743
Intermediate Similarity	0.7709	NPC471742
Intermediate Similarity	0.764	NPC242933
Intermediate Similarity	0.759	NPC300596
Intermediate Similarity	0.759	NPC237649
Intermediate Similarity	0.7556	NPC470317
Intermediate Similarity	0.75	NPC472844
Intermediate Similarity	0.7429	NPC182131
Intermediate Similarity	0.7427	NPC132329

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Drug Structure

NPD3776 OpenBabel08211704332D 28 31 0 0 0 0 0 0 0 0999 V2000 1.3956 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -6.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -4.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -3.0827 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 1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -4.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004712
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.12
ALogP	-1.6921
MLogP	3.11
XLogP	5.474
HDA	5
HBD	3
Rotatable Bonds	5
TPSA	73.72
RO5 Violation	1