(S)-2-amino-3-((4-methoxyphenyl)diphenylmethylthio)propan-1-ol

ID: ALA1818528

Chembl Id: CHEMBL1818528

PubChem CID: 56662634

Max Phase: Preclinical

Molecular Formula: C23H25NO2S

Molecular Weight: 379.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(SC[C@@H](N)CO)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m0/s1

Standard InChI Key:  WKYHDWRETJHQFE-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA1818528

   (2S)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropan-1-ol

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: 379.53

Molecular Weight (Monoisotopic): 379.1606

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 55.48

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 4.22

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.12

References

1. Rodriguez D, Ramesh C, Henson LH, Wilmeth L, Bryant BK, Kadavakollu S, Hirsch R, Montoya J, Howell PR, George JM, Alexander D, Johnson DL, Arterburn JB, Shuster CB..  (2011)  Synthesis and characterization of tritylthioethanamine derivatives with potent KSP inhibitory activity.,  19  (18): [PMID:21855351] [10.1016/j.bmc.2011.07.054]

Source

Source(1):

• Scientific Literature