ID: ALA5190472

Max Phase: Preclinical

Molecular Formula: C22H24ClN5O3

Molecular Weight: 405.46

Representations

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

Standard InChI:  InChI=1S/C22H23N5O3.ClH/c1-13-15-5-3-4-6-18(15)30-19(13)12-27(2)20(28)8-7-14-9-17-21(25-10-14)26-22(29)16(23)11-24-17;/h3-10,16,24H,11-12,23H2,1-2H3,(H,25,26,29);1H/b8-7+;/t16-;/m1./s1

Standard InChI Key:  SRBULNLATGWQHT-MRDFRBPYSA-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: 405.46

Molecular Weight (Monoisotopic): 405.1801

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 113.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 7.86

CX LogP: 1.30

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -0.16

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