5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

ID: ALA5201066

Chembl Id: CHEMBL5201066

PubChem CID: 163322266

Max Phase: Preclinical

Molecular Formula: C34H30ClN5O6

Molecular Weight: 640.10

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5201066

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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

Calculated 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