ID: ALA4530828

Max Phase: Preclinical

Molecular Formula: C17H21ClN6O

Molecular Weight: 360.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(C)c(Cl)c3)C2)n1

Standard InChI:  InChI=1S/C17H21ClN6O/c1-11-3-4-12(9-14(11)18)21-17(25)22-13-6-8-24(10-13)15-5-7-20-16(19-2)23-15/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,19,20,23)(H2,21,22,25)/t13-/m0/s1

Standard InChI Key:  JZQQXYWMBCHJDE-ZDUSSCGKSA-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: 360.85

Molecular Weight (Monoisotopic): 360.1465

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa: 7.14

CX LogP: 2.90

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.38

References

1. Bergeron P, Koehler MF, Blackwood EM, Bowman K, Clark K, Firestein R, Kiefer JR, Maskos K, McCleland ML, Orren L, Ramaswamy S, Salphati L, Schmidt S, Schneider EV, Wu J, Beresini M..  (2016)  Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8.,  7  (6): [PMID:27326333] [10.1021/acsmedchemlett.6b00044]

Source

Source(1):

• Scientific Literature