ID: ALA5201066

Max Phase: Preclinical

Molecular Formula: C34H30ClN5O6

Molecular Weight: 640.10

Representations

Canonical SMILES:  CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1

Standard InChI:  InChI=1S/C34H30ClN5O6/c1-34(18-41,19-42)40-16-24-10-27(35)30(12-29(24)45-17-22-9-21(13-36)14-37-15-22)46-33-26-4-2-3-25(32(26)38-20-39-33)23-5-6-28-31(11-23)44-8-7-43-28/h2-6,9-12,14-15,20,40-42H,7-8,16-19H2,1H3

Standard InChI Key:  PHMZZTDGCZKZPG-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: 640.10

Molecular Weight (Monoisotopic): 639.1885

AlogP: 5.19

#Rotatable Bonds: 11

Polar Surface Area: 151.87

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 4.01

CX LogD: 3.58

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.73

References

1. Wang Y, Kun Huang, Gao Y, Yuan D, Ling L, Liu J, Wu S, Chen R, Li H, Xiong Y, Liu H, Ma J..  (2022)  Discovery of quinazoline derivatives as novel small-molecule inhibitors targeting the programmed cell death-1/programmed cell death-ligand 1 (PD-1/PD-L1) interaction.,  229  [PMID:34839997] [10.1016/j.ejmech.2021.113998]

Source

Source(1):

• Scientific Literature