ID: ALA4790998

Max Phase: Preclinical

Molecular Formula: C28H36N4O7S

Molecular Weight: 572.68

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1

Standard InChI:  InChI=1S/C28H36N4O7S/c1-18-14-20(15-19(2)26(18)39-11-7-5-6-8-24(33)31-34)27-29-22-16-21(37-3)17-23(38-4)25(22)28(30-27)32-9-12-40(35,36)13-10-32/h14-17,34H,5-13H2,1-4H3,(H,31,33)

Standard InChI Key:  YRUAJZFECDBHMT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 572.68

Molecular Weight (Monoisotopic): 572.2305

AlogP: 3.61

#Rotatable Bonds: 11

Polar Surface Area: 140.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 6.40

CX LogP: 3.65

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.76

References

1. Yao D,Li C,Jiang J,Huang J,Wang J,He Z,Zhang J.  (2020)  Design, synthesis and biological evaluation of novel HDAC inhibitors with improved pharmacokinetic profile in breast cancer.,  205  [PMID:32791401] [10.1016/j.ejmech.2020.112648]

Source

Source(1):

• Scientific Literature