ID: ALA4290685

Max Phase: Preclinical

Molecular Formula: C25H31N3O3

Molecular Weight: 421.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12

Standard InChI:  InChI=1S/C25H31N3O3/c1-24(2,3)23(30)27-14-12-25(13-15-27)17-28(21-7-5-4-6-20(21)25)16-18-8-10-19(11-9-18)22(29)26-31/h4-11,31H,12-17H2,1-3H3,(H,26,29)

Standard InChI Key:  DJSVGWKEPPCBDV-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: 421.54

Molecular Weight (Monoisotopic): 421.2365

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 72.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 2.62

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -0.89

References

1. Brindisi M, Senger J, Cavella C, Grillo A, Chemi G, Gemma S, Cucinella DM, Lamponi S, Sarno F, Iside C, Nebbioso A, Novellino E, Shaik TB, Romier C, Herp D, Jung M, Butini S, Campiani G, Altucci L, Brogi S..  (2018)  Novel spiroindoline HDAC inhibitors: Synthesis, molecular modelling and biological studies.,  157  [PMID:30092367] [10.1016/j.ejmech.2018.07.069]

Source

Source(1):

• Scientific Literature