ID: ALA5220310

Max Phase: Preclinical

Molecular Formula: C25H23ClN10O5S

Molecular Weight: 611.04

Representations

Canonical SMILES:  Cn1c([C@@H]2C[C@@H](OC(=O)NCc3ccc(C(=O)NO)s3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C25H23ClN10O5S/c1-35-21(31-15-4-2-3-14(26)18(15)23(35)38)16-7-11(10-36(16)20-13(8-27)19(28)32-24(29)33-20)41-25(39)30-9-12-5-6-17(42-12)22(37)34-40/h2-6,11,16,40H,7,9-10H2,1H3,(H,30,39)(H,34,37)(H4,28,29,32,33)/t11-,16+/m1/s1

Standard InChI Key:  XLFCTXROLUWFJV-BZNIZROVSA-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: 611.04

Molecular Weight (Monoisotopic): 610.1262

AlogP: 1.84

#Rotatable Bonds: 6

Polar Surface Area: 227.40

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa: 3.99

CX LogP: 1.94

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -1.12

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