ID: ALA3577298

Max Phase: Preclinical

Molecular Formula: C24H30N2O5

Molecular Weight: 426.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O

Standard InChI:  InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)

Standard InChI Key:  HXFDEOSGMWWMSA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 426.51

Molecular Weight (Monoisotopic): 426.2155

AlogP: 3.82

#Rotatable Bonds: 11

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.29

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.18

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.29

References

1. Daniel KB, Sullivan ED, Chen Y, Chan JC, Jennings PA, Fierke CA, Cohen SM..  (2015)  Dual-Mode HDAC Prodrug for Covalent Modification and Subsequent Inhibitor Release.,  58  (11): [PMID:25974739] [10.1021/acs.jmedchem.5b00539]

Source

Source(1):

• Scientific Literature