ID: ALA5172740

Max Phase: Preclinical

Molecular Formula: C33H35N3O5

Molecular Weight: 553.66

Representations

Canonical SMILES:  CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12

Standard InChI:  InChI=1S/C33H35N3O5/c1-4-41-33(40)27(20-22-13-7-5-8-14-22)36-31(38)26(19-21(2)3)35-32(39)30(37)28-24-17-11-12-18-25(24)34-29(28)23-15-9-6-10-16-23/h5-18,21,26-27,34H,4,19-20H2,1-3H3,(H,35,39)(H,36,38)/t26-,27+/m0/s1

Standard InChI Key:  TXTXUJCZFZSISJ-RRPNLBNLSA-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: 553.66

Molecular Weight (Monoisotopic): 553.2577

AlogP: 4.84

#Rotatable Bonds: 12

Polar Surface Area: 117.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.22

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