ID: ALA5204563

Max Phase: Preclinical

Molecular Formula: C18H18N4O

Molecular Weight: 306.37

Representations

Canonical SMILES:  CC(C)C[C@@H](N)c1cc(C#N)c2cc(-c3cnco3)ccc2n1

Standard InChI:  InChI=1S/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/t15-/m1/s1

Standard InChI Key:  IOFDVGHFGKFHPV-OAHLLOKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 306.37

Molecular Weight (Monoisotopic): 306.1481

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 88.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 2.53

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.80

References

1. Hartz RA, Ahuja VT, Nara SJ, Kumar CMV, Manepalli RKVLP, Sarvasiddhi SK, Honkhambe S, Patankar V, Dasgupta B, Rajamani R, Muckelbauer JK, Camac DM, Ghosh K, Pokross M, Kiefer SE, Brown JM, Hunihan L, Gulianello M, Lewis M, Lippy JS, Surti N, Hamman BD, Allen J, Kostich WA, Bronson JJ, Macor JE, Dzierba CD..  (2022)  Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors.,  65  (5.0): [PMID:35171586] [10.1021/acs.jmedchem.1c01966]

Source

Source(1):

• Scientific Literature