NPASS drugs

Drug Information

Drug ID:	NPD6862
Drug Name:	S-38093
Molecular Formula:	C27H35N3O3
Canonical SMILES:	O/N=C(/c1ccc(cc1)C(=O)c1ccc(cc1)OCCCCN1CCN2C(C1)CCCC2)C
Standard InCHI:	InChI=1S/C27H35N3O3/c1-21(28-32)22-7-9-23(10-8-22)27(31)24-11-13-26(14-12-24)33-19-5-4-15-29-17-18-30-16-3-2-6-25(30)20-29/h7-14,25,32H,2-6,15-20H2,1H3/b28-21+
Standard InCHIKey:	HCPSSPSVUZVVSC-SGWCAAJKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6862

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	178
0.1-0.2	984
0.2-0.3	3410
0.3-0.4	8833
0.4-0.5	3152
0.5-0.6	9949
0.6-0.7	4351
0.7-0.8	33
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	0.7515	NPC470019
Intermediate Similarity	0.744	NPC58661
Intermediate Similarity	0.7438	NPC471316
Intermediate Similarity	0.7394	NPC290404
Intermediate Similarity	0.7355	NPC305717
Intermediate Similarity	0.7296	NPC266425
Intermediate Similarity	0.7273	NPC80928
Intermediate Similarity	0.7267	NPC469954
Intermediate Similarity	0.7246	NPC324081
Intermediate Similarity	0.7229	NPC9373

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Drug Structure

NPD6862 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 -5.1962 -2.0000 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 1.7321 -0.0000 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 -1.7321 3.0000 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 -6.9282 -0.0000 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 -6.9282 1.0000 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 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 -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 -1.7321 -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 -1.7321 4.0000 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 -6.0622 -1.5000 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 -6.0622 1.5000 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 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 22 2 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 2 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004474
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.27
ALogP	-2.0243
MLogP	3.77
XLogP	4.825
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	65.37
RO5 Violation	0