ID: ALA5206232

Max Phase: Preclinical

Molecular Formula: C23H23N3O7S

Molecular Weight: 485.52

Representations

Canonical SMILES:  COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCC(=O)NO)cc3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H23N3O7S/c1-31-17-10-14(11-18(32-2)22(17)33-3)21(29)16-12-34-23(25-16)13-4-6-15(7-5-13)24-19(27)8-9-20(28)26-30/h4-7,10-12,30H,8-9H2,1-3H3,(H,24,27)(H,26,28)

Standard InChI Key:  DOGMPVMOPMMAPD-UHFFFAOYSA-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: 485.52

Molecular Weight (Monoisotopic): 485.1257

AlogP: 3.29

#Rotatable Bonds: 10

Polar Surface Area: 136.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 0.48

CX LogP: 2.28

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.83

References

1. Peng X, Chen J, Li L, Sun Z, Liu J, Ren Y, Huang J, Chen J..  (2021)  Efficient Synthesis and Bioevaluation of Novel Dual Tubulin/Histone Deacetylase 3 Inhibitors as Potential Anticancer Agents.,  64  (12.0): [PMID:34097389] [10.1021/acs.jmedchem.1c00413]

Source

Source(1):

• Scientific Literature