NPASS drugs

Drug Information

Drug ID:	NPD5603
Drug Name:
Molecular Formula:	C23H27N3O3
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
Standard InCHIKey:	SJDOMIRMMUGQQK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5603

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	255
0.1-0.2	1587
0.2-0.3	6713
0.3-0.4	5293
0.4-0.5	8207
0.5-0.6	7825
0.6-0.7	960
0.7-0.8	49
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	0.8023	NPC314659
Intermediate Similarity	0.7966	NPC197335
Intermediate Similarity	0.7874	NPC471648
Intermediate Similarity	0.7824	NPC301163
Intermediate Similarity	0.7736	NPC266425
Intermediate Similarity	0.7727	NPC73280
Intermediate Similarity	0.7692	NPC87391
Intermediate Similarity	0.766	NPC71124
Intermediate Similarity	0.7594	NPC198401
Intermediate Similarity	0.7572	NPC93653

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Drug Structure

NPD5603 OpenBabel08211708292D 29 32 0 0 0 0 0 0 0 0999 V2000 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000989
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4431
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.21
ALogP	-1.2901
MLogP	3.33
XLogP	3.674
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	53.09
RO5 Violation	0