NPASS drugs

Drug Information

Drug ID:	NPD7548
Drug Name:	OT-4003
Molecular Formula:	C31H31ClN2O3
Canonical SMILES:	CCCCC[C@@H](C(=O)O)Oc1ccccc1CNc1cccc(c1)/C=C/c1ccc2c(n1)ccc(c2)Cl
Standard InCHI:	InChI=1S/C31H31ClN2O3/c1-2-3-4-12-30(31(35)36)37-29-11-6-5-9-24(29)21-33-27-10-7-8-22(19-27)13-16-26-17-14-23-20-25(32)15-18-28(23)34-26/h5-11,13-20,30,33H,2-4,12,21H2,1H3,(H,35,36)/b16-13+/t30-/m0/s1
Standard InCHIKey:	ISSQAEFOGQDRLK-NXVZURFXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7548

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	250
0.1-0.2	1544
0.2-0.3	8694
0.3-0.4	4448
0.4-0.5	11890
0.5-0.6	2985
0.6-0.7	1053
0.7-0.8	26
0.8-0.85	0
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	0.7414	NPC323198
Intermediate Similarity	0.7389	NPC128115
Intermediate Similarity	0.7378	NPC197141
Intermediate Similarity	0.7289	NPC148183
Intermediate Similarity	0.7289	NPC152768
Intermediate Similarity	0.7237	NPC472099
Intermediate Similarity	0.715	NPC26850
Intermediate Similarity	0.7125	NPC478081
Intermediate Similarity	0.7115	NPC283152
Intermediate Similarity	0.7083	NPC477066

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Drug Structure

NPD7548 OpenBabel08211712022D 39 42 0 0 1 0 0 0 0 0999 V2000 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -3.4641 1.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 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 0.0000 -2.0000 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 -1.7321 0.0000 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 1.7321 0.0000 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 1.7321 -2.0000 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 -3.4641 0.0000 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 -5.1962 -2.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 9 24 2 0 0 0 0 10 27 2 0 0 0 0 11 29 2 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 28 2 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 34 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 37 1 0 0 0 0 30 12 1 6 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007610
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	514.20
ALogP	-0.8484
MLogP	4.21
XLogP	9.783
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	71.45
RO5 Violation	2