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

ID: ALA561422

Chembl Id: CHEMBL561422

PubChem CID: 44190140

Max Phase: Preclinical

Molecular Formula: C20H23N3OS2

Molecular Weight: 385.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2cn[nH]c12

Standard InChI:  InChI=1S/C20H23N3OS2/c1-14(12-25-19-8-4-5-15-10-22-23-20(15)19)9-21-16-11-24-17-6-2-3-7-18(17)26-13-16/h2-8,10,14,16,21H,9,11-13H2,1H3,(H,22,23)/t14-,16+/m0/s1

Standard InChI Key:  YQVJOXPYZLHMEZ-GOEBONIOSA-N

Alternative Forms

1. Parent:

   

   ALA561422

   (3R)-N-[(2S)-3-(1H-indazol-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: 385.56

Molecular Weight (Monoisotopic): 385.1283

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 49.94

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.87

CX Basic pKa: 9.32

CX LogP: 3.76

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.94

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