N1-((S)-1-(((S)-1-(Benzylamino)-1-oxopropan-2-yl)amino)-4-(neopentylamino)-1,4-dioxobutan-2-yl)-N4-hydroxyterephthalamide

ID: ALA4167623

Chembl Id: CHEMBL4167623

PubChem CID: 134823859

Max Phase: Preclinical

Molecular Formula: C27H35N5O6

Molecular Weight: 525.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1

Standard InChI Key:  CMINWSPSBRREEO-UWJYYQICSA-N

Alternative Forms

1. Parent:

   

   ALA4167623

   ---

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

Calculated Properties

Molecular Weight: 525.61

Molecular Weight (Monoisotopic): 525.2587

AlogP: 1.28

#Rotatable Bonds: 11

Polar Surface Area: 165.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.96

CX Basic pKa:

CX LogP: 0.94

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.73

References

1. Bhatia S, Krieger V, Groll M, Osko JD, Reßing N, Ahlert H, Borkhardt A, Kurz T, Christianson DW, Hauer J, Hansen FK..  (2018)  Discovery of the First-in-Class Dual Histone Deacetylase-Proteasome Inhibitor.,  61  (22): [PMID:30365892] [10.1021/acs.jmedchem.8b01487]

2. 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