ID: ALA5220325

Max Phase: Preclinical

Molecular Formula: C27H25ClN10O2

Molecular Weight: 557.02

Representations

Canonical SMILES:  N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc(NCc2ccc(C(=O)NO)cc2)c2c(Cl)cccc2n1

Standard InChI:  InChI=1S/C27H25ClN10O2/c28-17-2-1-3-18-20(17)23(32-12-14-4-6-15(7-5-14)25(39)37-40)35-22(33-18)19-10-27(8-9-27)13-38(19)24-16(11-29)21(30)34-26(31)36-24/h1-7,19,40H,8-10,12-13H2,(H,37,39)(H,32,33,35)(H4,30,31,34,36)/t19-/m0/s1

Standard InChI Key:  KFSLDNTVFDBWLH-IBGZPJMESA-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: 557.02

Molecular Weight (Monoisotopic): 556.1850

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 191.99

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.05

CX Basic pKa: 4.45

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.85

References

1. Li Z, Zhao C, He G, Wang Y, Wang Y, Ma X..  (2022)  Identification of PI3K/HDAC Dual-targeted inhibitors with subtype selectivity as potential therapeutic agents against solid Tumors: Building HDAC6 potency in a Quinazolinone-based PI3Kδ-selective template.,  73  [PMID:36182802] [10.1016/j.bmc.2022.117028]

Source

Source(1):

• Scientific Literature