NPASS drugs

Drug Information

Drug ID:	NPD6203
Drug Name:
Molecular Formula:	C25H25N3O
Canonical SMILES:	OC(=NCc1c[nH]c2c1cccc2)[C@@H]1CCCN1Cc1cccc2c1cccc2
Standard InCHI:	InChI=1S/C25H25N3O/c29-25(27-16-20-15-26-23-12-4-3-11-22(20)23)24-13-6-14-28(24)17-19-9-5-8-18-7-1-2-10-21(18)19/h1-5,7-12,15,24,26H,6,13-14,16-17H2,(H,27,29)/t24-/m0/s1
Standard InCHIKey:	CUWTVICBYHBSOX-DEOSSOPVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6203

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	400
0.1-0.2	3479
0.2-0.3	13840
0.3-0.4	8539
0.4-0.5	1967
0.5-0.6	1215
0.6-0.7	898
0.7-0.8	442
0.8-0.85	89
0.85-0.9	20
0.9-0.95	1
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	0.9036	NPC59269
High Similarity	0.8941	NPC15102
High Similarity	0.8902	NPC63751
High Similarity	0.8765	NPC92796
High Similarity	0.8765	NPC135141
High Similarity	0.8623	NPC194411
High Similarity	0.8614	NPC474561
High Similarity	0.8614	NPC49954
High Similarity	0.8606	NPC194640
High Similarity	0.8598	NPC279918

Showing 1 to 10 of 200 entries

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Drug Structure

NPD6203 OpenBabel08211709092D 31 35 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 5.7631 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -3.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 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 -2.5981 -2.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.0084 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 3.1270 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -3.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -3.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.6994 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 2.5032 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -4.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 1 0 0 0 24 28 1 0 0 0 0 25 27 2 3 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006486
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.20
ALogP	-1.4113
MLogP	3.77
XLogP	6.975
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	51.62
RO5 Violation	1