ID: ALA5093667

Max Phase: Preclinical

Molecular Formula: C25H29N7O2

Molecular Weight: 459.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1

Standard InChI:  InChI=1S/C25H29N7O2/c1-2-34-20-13-18(32-12-6-9-21(32)33)10-11-19(20)29-25-30-23-22(16(14-26)15-27-23)24(31-25)28-17-7-4-3-5-8-17/h10-11,13,15,17H,2-9,12H2,1H3,(H3,27,28,29,30,31)

Standard InChI Key:  ODLRZUVVNBKHMA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 459.55

Molecular Weight (Monoisotopic): 459.2383

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 118.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 4.30

CX LogP: 3.89

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.46

References

1. Lee Y, Kim H, Kim H, Cho HY, Jee JG, Seo KA, Son JB, Ko E, Choi HG, Kim ND, Kim I..  (2021)  X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.,  64  (10.0): [PMID:33942608] [10.1021/acs.jmedchem.1c00542]

Source

Source(1):

• Scientific Literature