ID: ALA4793499

Max Phase: Preclinical

Molecular Formula: C24H28ClN5OS

Molecular Weight: 470.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H28ClN5OS/c1-2-26-14-19(16-6-8-17(25)9-7-16)24(31)30-12-10-29(11-13-30)22-21-18-4-3-5-20(18)32-23(21)28-15-27-22/h6-9,15,19,26H,2-5,10-14H2,1H3

Standard InChI Key:  SRTKLJHYHAVNCM-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: 470.04

Molecular Weight (Monoisotopic): 469.1703

AlogP: 3.88

#Rotatable Bonds: 6

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.41

CX LogP: 4.59

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.87

References

1. Yu M,Zeng M,Pan Z,Wu F,Guo L,He G.  (2020)  Discovery of novel akt1 inhibitor induces autophagy associated death in hepatocellular carcinoma cells.,  189  [PMID:32007668] [10.1016/j.ejmech.2020.112076]

Source

Source(1):

• Scientific Literature