ID: ALA481122

Max Phase: Unknown

Molecular Formula: C23H22Br2N6O

Molecular Weight: 396.45

Molecule Type: Small molecule

Representations

Synonyms (1): Mocetinostat dihbr
Synonyms from Alternative Forms(1):

Canonical SMILES:  Br.Br.Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C23H20N6O.2BrH/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18;;/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29);2*1H

Standard InChI Key:  ACPWZKZFDFBALX-UHFFFAOYSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.45

Molecular Weight (Monoisotopic): 396.1699

AlogP: 3.99

#Rotatable Bonds: 6

Polar Surface Area: 105.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.37

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.45

References

1. Zhou N, Moradei O, Raeppel S, Leit S, Frechette S, Gaudette F, Paquin I, Bernstein N, Bouchain G, Vaisburg A, Jin Z, Gillespie J, Wang J, Fournel M, Yan PT, Trachy-Bourget MC, Kalita A, Lu A, Rahil J, MacLeod AR, Li Z, Besterman JM, Delorme D..  (2008)  Discovery of N-(2-aminophenyl)-4-[(4-pyridin-3-ylpyrimidin-2-ylamino)methyl]benzamide (MGCD0103), an orally active histone deacetylase inhibitor.,  51  (14): [PMID:18570366] [10.1021/jm800251w]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names