ID: ALA5091258

Max Phase: Preclinical

Molecular Formula: C24H27N7O3

Molecular Weight: 461.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCOCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1

Standard InChI:  InChI=1S/C24H27N7O3/c1-33-19-11-17(31-9-10-34-14-20(31)32)7-8-18(19)28-24-29-22-21(15(12-25)13-26-22)23(30-24)27-16-5-3-2-4-6-16/h7-8,11,13,16H,2-6,9-10,14H2,1H3,(H3,26,27,28,29,30)

Standard InChI Key:  DTOAHYKOTDJNCI-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: 461.53

Molecular Weight (Monoisotopic): 461.2175

AlogP: 3.69

#Rotatable Bonds: 6

Polar Surface Area: 128.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 4.29

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

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