ID: ALA61845

Max Phase: Preclinical

Molecular Formula: C23H25N3O2

Molecular Weight: 375.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@H]1CCO

Standard InChI:  InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m0/s1

Standard InChI Key:  OPLOPFHUHFGKMJ-HYSAVQALSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 375.47

Molecular Weight (Monoisotopic): 375.1947

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 57.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.82

References

1. Akahane A, Katayama H, Mitsunaga T, Kita Y, Kusunoki T, Terai T, Yoshida K, Shiokawa Y.  (1996)  Discovery of FK453, a novel non-xanthine adenosine A1 receptor antagonist,  6  (17): [10.1016/0960-894X(96)00368-X]

Source

Source(1):

• Scientific Literature