ID: ALA5220907

Max Phase: Preclinical

Molecular Formula: C23H22BrN3O4

Molecular Weight: 484.35

Representations

Canonical SMILES:  O=C(O)CCN1CC(=O)N2[C@H](CC3c4ccccc4NC3[C@H]2c2ccc(Br)cc2)C1=O

Standard InChI:  InChI=1S/C23H22BrN3O4/c24-14-7-5-13(6-8-14)22-21-16(15-3-1-2-4-17(15)25-21)11-18-23(31)26(10-9-20(29)30)12-19(28)27(18)22/h1-8,16,18,21-22,25H,9-12H2,(H,29,30)/t16?,18-,21?,22-/m1/s1

Standard InChI Key:  RUHKINQSOFFHDU-MONMSZEFSA-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: 484.35

Molecular Weight (Monoisotopic): 483.0794

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 89.95

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.07

CX Basic pKa: 2.96

CX LogP: 1.55

CX LogD: -1.22

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.04

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