ID: ALA5094246

Max Phase: Preclinical

Molecular Formula: C22H25N7O2

Molecular Weight: 419.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12

Standard InChI:  InChI=1S/C22H25N7O2/c1-3-4-9-24-20-19-14(12-23)13-25-21(19)28-22(27-20)26-16-8-7-15(11-17(16)31-2)29-10-5-6-18(29)30/h7-8,11,13H,3-6,9-10H2,1-2H3,(H3,24,25,26,27,28)

Standard InChI Key:  LXUMGRUQAVJYAW-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: 419.49

Molecular Weight (Monoisotopic): 419.2070

AlogP: 3.92

#Rotatable Bonds: 8

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: 4.34

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.49

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