ID: ALA5085780

Max Phase: Preclinical

Molecular Formula: C24H29F3N6O

Molecular Weight: 474.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1

Standard InChI:  InChI=1S/C24H29F3N6O/c1-15-13-17(33-9-11-34-12-10-33)7-8-19(15)30-23-31-21-20(18(14-28-21)24(25,26)27)22(32-23)29-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,28,29,30,31,32)

Standard InChI Key:  YSDGZZDPLBXSAJ-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: 474.53

Molecular Weight (Monoisotopic): 474.2355

AlogP: 5.61

#Rotatable Bonds: 5

Polar Surface Area: 78.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.58

CX Basic pKa: 6.44

CX LogP: 5.78

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.47

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