N1-(4-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)benzyl)-N3-hydroxymalonamide

ID: ALA5220945

Chembl Id: CHEMBL5220945

PubChem CID: 168299345

Max Phase: Preclinical

Molecular Formula: C25H25F2N7O3

Molecular Weight: 509.52

Names and Identifiers

Canonical SMILES:  Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CC(=O)NO)cc4)ncc3F)cc2n1C(C)C

Standard InChI:  InChI=1S/C25H25F2N7O3/c1-13(2)34-14(3)30-24-18(26)8-16(9-20(24)34)23-19(27)12-29-25(32-23)31-17-6-4-15(5-7-17)11-28-21(35)10-22(36)33-37/h4-9,12-13,37H,10-11H2,1-3H3,(H,28,35)(H,33,36)(H,29,31,32)

Standard InChI Key:  LFWRZTGKNXDMJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220945

   ---

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

Calculated Properties

Molecular Weight: 509.52

Molecular Weight (Monoisotopic): 509.1987

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 134.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.81

CX Basic pKa: 4.33

CX LogP: 2.92

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -1.31

References

1. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA..  (2021)  Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors.,  209  [PMID:33077264] [10.1016/j.ejmech.2020.112904]

Source

Source(1):

• Scientific Literature