ID: ALA5198576

Max Phase: Preclinical

Molecular Formula: C28H22N6O2

Molecular Weight: 474.52

Representations

Canonical SMILES:  N#Cc1ccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)cc1

Standard InChI:  InChI=1S/C28H22N6O2/c29-12-16-1-3-17(4-2-16)19-9-21(14-30-13-19)26-25-18-5-6-22(10-18)28(25,36-34-26)27(35)32-23-7-8-24-20(11-23)15-31-33-24/h1-4,7-9,11,13-15,18,22,25H,5-6,10H2,(H,31,33)(H,32,35)/t18-,22+,25-,28-/m1/s1

Standard InChI Key:  YIKSHQRPRYKWGU-MNAYGOKHSA-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: 474.52

Molecular Weight (Monoisotopic): 474.1804

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 116.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.99

CX Basic pKa: 3.82

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.80

References

1. Yin L, Pan Y, Xue Y, Chen X, You T, Huang J, Xu Q, Hu Q..  (2022)  Design, Synthesis, and Biological Evaluations of Pyridyl 4,5,6,7-Tetrahydro-4,7-Methanobenzo[d]isoxazoles as Potent and Selective Inhibitors of 11β-Hydroxylase.,  65  (17.0): [PMID:35975976] [10.1021/acs.jmedchem.2c01037]

Source

Source(1):

• Scientific Literature