ID: ALA3421675

Max Phase: Preclinical

Molecular Formula: C26H28ClN3O3

Molecular Weight: 429.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C26H27N3O3.ClH/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19;/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31);1H/t22-,23+,24+;/m0./s1

Standard InChI Key:  VYVWOUFCKCMSIG-BAUONJEJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.52

Molecular Weight (Monoisotopic): 429.2052

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 93.45

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa: 9.62

CX LogP: 4.04

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.39

References

1. Valente S, Rodriguez V, Mercurio C, Vianello P, Saponara B, Cirilli R, Ciossani G, Labella D, Marrocco B, Ruoppolo G, Botrugno OA, Dessanti P, Minucci S, Mattevi A, Varasi M, Mai A..  (2015)  Pure Diastereomers of a Tranylcypromine-Based LSD1 Inhibitor: Enzyme Selectivity and In-Cell Studies.,  6  (2): [PMID:25699146] [10.1021/ml500424z]

Source

Source(1):

• Scientific Literature