3,4-Dihydro-N-[(2S)-3-[indol-7-thio]-2-methylpropyl]-2H-(3R)-1,5-benzoxathiepin-3-amine

ID: ALA550347

Chembl Id: CHEMBL550347

PubChem CID: 44190138

Max Phase: Preclinical

Molecular Formula: C21H24N2OS2

Molecular Weight: 384.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2cc[nH]c12

Standard InChI:  InChI=1S/C21H24N2OS2/c1-15(13-25-20-8-4-5-16-9-10-22-21(16)20)11-23-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-10,15,17,22-23H,11-14H2,1H3/t15-,17+/m0/s1

Standard InChI Key:  OPCHDGGCCSUGAR-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA550347

   (3R)-N-[(2S)-3-(1H-indol-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.57

Molecular Weight (Monoisotopic): 384.1330

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 37.05

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 4.67

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.38

References

1. Le Grand B, Pignier C, Létienne R, Colpaert F, Cuisiat F, Rolland F, Mas A, Borras M, Vacher B..  (2009)  Na+ currents in cardioprotection: better to be late.,  52  (14): [PMID:19514733] [10.1021/jm900296e]

Source

Source(1):

• Scientific Literature