ID: ALA5085201

Max Phase: Preclinical

Molecular Formula: C21H23N7O2

Molecular Weight: 405.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H23N7O2/c1-12(2)24-20-18-13(10-22)11-23-19(18)26-21(27-20)25-15-7-6-14(9-16(15)30-3)28-8-4-5-17(28)29/h6-7,9,11-12H,4-5,8H2,1-3H3,(H3,23,24,25,26,27)

Standard InChI Key:  ZAKBCSHDTYNNTK-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: 405.46

Molecular Weight (Monoisotopic): 405.1913

AlogP: 3.53

#Rotatable Bonds: 6

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: 4.31

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

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