ID: ALA5219606

PubChem CID: 168299296

Max Phase: Preclinical

Molecular Formula: C28H36F3N7O4

Molecular Weight: 591.64

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCCCc1cn(CCCCCCC(=O)NO)nn1

Standard InChI:  InChI=1S/C28H36F3N7O4/c1-27(2)25(40)38(22-14-13-20(18-32)23(17-22)28(29,30)31)26(41)37(27)16-10-6-3-7-11-21-19-36(35-33-21)15-9-5-4-8-12-24(39)34-42/h13-14,17,19,42H,3-12,15-16H2,1-2H3,(H,34,39)

Standard InChI Key:  KMDISYYLQSVAKI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5219606

   ---

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: 591.64

Molecular Weight (Monoisotopic): 591.2781

AlogP: 4.97

#Rotatable Bonds: 15

Polar Surface Area: 144.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 0.50

CX LogP: 4.63

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -1.18

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