ID: ALA5278196

Max Phase: Preclinical

Molecular Formula: C27H33N7O

Molecular Weight: 471.61

Representations

Canonical SMILES:  CCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1

Standard InChI:  InChI=1S/C27H33N7O/c1-5-21-17-19-18-28-26(29-20-9-11-22(12-10-20)33-15-13-32(4)14-16-33)31-25(19)34(21)24-8-6-7-23(30-24)27(2,3)35/h6-12,17-18,35H,5,13-16H2,1-4H3,(H,28,29,31)

Standard InChI Key:  RAMYDSSWYFKVKC-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: 471.61

Molecular Weight (Monoisotopic): 471.2747

AlogP: 4.10

#Rotatable Bonds: 6

Polar Surface Area: 82.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 7.96

CX LogP: 4.89

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.26

References

1. Chen C, Wang Y, Hu MQ, Li H, Chen X, Qiang G, Sun Y, Zhu Y, Li B..  (2022)  Discovery of pyrrolo[2,3-d]pyrimidine-based molecules as a Wee1 inhibitor template.,  75  [PMID:36075370] [10.1016/j.bmcl.2022.128973]

Source

Source(1):

• Scientific Literature