ID: ALA3133730

Max Phase: Preclinical

Molecular Formula: C18H19N5O3

Molecular Weight: 353.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(-c5ccc(N)cc5)n4[C@@H]3C[C@]21O

Standard InChI:  InChI=1S/C18H19N5O3/c1-22-17(25)21-15-14-13(8-18(15,22)26)23-11(6-7-12(23)16(24)20-14)9-2-4-10(19)5-3-9/h2-7,13-15,26H,8,19H2,1H3,(H,20,24)(H,21,25)/t13-,14-,15+,18+/m1/s1

Standard InChI Key:  QXQFFVLCHNTLPB-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: 353.38

Molecular Weight (Monoisotopic): 353.1488

AlogP: 0.51

#Rotatable Bonds: 1

Polar Surface Area: 112.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.37

CX Basic pKa: 4.04

CX LogP: -0.05

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: 1.18

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