ID: ALA5179024

Max Phase: Preclinical

Molecular Formula: C34H34N4O5S

Molecular Weight: 610.74

Representations

Canonical SMILES:  CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12

Standard InChI:  InChI=1S/C34H34N4O5S/c1-4-43-34(42)28(18-22-11-7-5-8-12-22)38-32(40)27(17-21(2)3)37-33(41)31(39)29-25-19-24(35-20-44)15-16-26(25)36-30(29)23-13-9-6-10-14-23/h5-16,19,21,27-28,36H,4,17-18H2,1-3H3,(H,37,41)(H,38,40)/t27-,28+/m0/s1

Standard InChI Key:  BDYNTWOCTIWVBG-WUFINQPMSA-N

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

Properties

Molecular Weight: 610.74

Molecular Weight (Monoisotopic): 610.2250

AlogP: 5.57

#Rotatable Bonds: 13

Polar Surface Area: 129.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa:

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: -0.37

References

1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD..  (2021)  The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities.,  64  (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808]

Source

Source(1):

• Scientific Literature