ID: ALA5190373

Max Phase: Preclinical

Molecular Formula: C23H25ClN4O3

Molecular Weight: 404.47

Representations

Canonical SMILES:  Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12.Cl

Standard InChI:  InChI=1S/C23H24N4O3.ClH/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15;/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29);1H/b10-7+;/t18-;/m1./s1

Standard InChI Key:  FCJIJHAQWMWXOH-UNODROBMSA-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: 404.47

Molecular Weight (Monoisotopic): 404.1848

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 101.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 8.27

CX LogP: 2.48

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.10

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature