ID: ALA5088755

Max Phase: Preclinical

Molecular Formula: C23H25N7O3

Molecular Weight: 447.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1

Standard InChI:  InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)

Standard InChI Key:  GWQWEYUZUSIHAO-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: 447.50

Molecular Weight (Monoisotopic): 447.2019

AlogP: 3.30

#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: 5.30

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.31

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