ID: ALA5279297

Max Phase: Preclinical

Molecular Formula: C32H43N9OS

Molecular Weight: 601.82

Representations

Canonical SMILES:  CCCc1cc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1

Standard InChI:  InChI=1S/C32H43N9OS/c1-5-7-28-22-24-23-33-32(36-31(24)41(28)30-9-6-8-29(35-30)37-43(3,4)42)34-25-10-12-26(13-11-25)39-16-14-27(15-17-39)40-20-18-38(2)19-21-40/h6,8-13,22-23,27H,5,7,14-21H2,1-4H3,(H,33,34,36)

Standard InChI Key:  JWCWYJRYYPLCOC-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: 601.82

Molecular Weight (Monoisotopic): 601.3311

AlogP: 5.09

#Rotatable Bonds: 8

Polar Surface Area: 94.78

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.57

CX LogP: 4.69

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -1.29

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