(1R,2S)-4-(dimethylamino)-1-(2-methoxy-5-phenylpyridin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

ID: ALA5202491

Chembl Id: CHEMBL5202491

PubChem CID: 168292503

Max Phase: Preclinical

Molecular Formula: C34H34N2O2

Molecular Weight: 502.66

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

Standard InChI:  InChI=1S/C34H34N2O2/c1-36(2)22-21-34(37,31-20-12-18-26-15-10-11-19-29(26)31)32(27-16-8-5-9-17-27)30-23-28(24-35-33(30)38-3)25-13-6-4-7-14-25/h4-20,23-24,32,37H,21-22H2,1-3H3/t32-,34-/m1/s1

Standard InChI Key:  RZACYOXRKYQXBQ-ZFEZZJPFSA-N

Alternative Forms

1. Parent:

   

   ALA5202491

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.66

Molecular Weight (Monoisotopic): 502.2620

AlogP: 6.88

#Rotatable Bonds: 9

Polar Surface Area: 45.59

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.60

CX Basic pKa: 8.91

CX LogP: 6.64

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.38

References

1. Huang Z, Luo W, Xu D, Guo F, Yang M, Zhu Y, Shen L, Chen S, Tang D, Li L, Li Y, Wang B, Franzblau SG, Ding CZ..  (2022)  Discovery and preclinical profile of sudapyridine (WX-081), a novel anti-tuberculosis agent.,  71  [PMID:35636648] [10.1016/j.bmcl.2022.128824]

Source

Source(1):

• Scientific Literature