ID: ALA3133729

Max Phase: Preclinical

Molecular Formula: C18H18N4O3

Molecular Weight: 338.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(-c5ccccc5)n4[C@@H]3C[C@]21O

Standard InChI:  InChI=1S/C18H18N4O3/c1-21-17(24)20-15-14-13(9-18(15,21)25)22-11(10-5-3-2-4-6-10)7-8-12(22)16(23)19-14/h2-8,13-15,25H,9H2,1H3,(H,19,23)(H,20,24)/t13-,14-,15+,18+/m1/s1

Standard InChI Key:  SDMLUQXCOUEXTM-BSXFFOKHSA-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: 338.37

Molecular Weight (Monoisotopic): 338.1379

AlogP: 0.92

#Rotatable Bonds: 1

Polar Surface Area: 86.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.38

CX Basic pKa:

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 1.17

References

1. Li Z, Shigeoka D, Caulfield TR, Kawachi T, Qiu Y, Kamon T, Arai M, Tun HW, Yoshimitsu T.  (2013)  An integrated approach to the discovery of potent agelastatin A analogues for brain tumors: chemical synthesis and biological, physicochemical and CNS pharmacokinetic analyses,  4  (7): [10.1039/C3MD00094J]

Source

Source(1):

• Scientific Literature