ID: ALA5089560

Max Phase: Preclinical

Molecular Formula: C23H25N7O2

Molecular Weight: 431.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCCC2=O)ccc1Nc1nc(NCC2CCC2)c2c(C#N)c[nH]c2n1

Standard InChI:  InChI=1S/C23H25N7O2/c1-32-18-10-16(30-9-3-6-19(30)31)7-8-17(18)27-23-28-21(25-12-14-4-2-5-14)20-15(11-24)13-26-22(20)29-23/h7-8,10,13-14H,2-6,9,12H2,1H3,(H3,25,26,27,28,29)

Standard InChI Key:  UNKLHYRRCIPKBF-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: 431.50

Molecular Weight (Monoisotopic): 431.2070

AlogP: 3.92

#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: 11.01

CX Basic pKa: 4.33

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.37

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