ID: ALA3133728

Max Phase: Preclinical

Molecular Formula: C15H18N4O3

Molecular Weight: 302.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C5CC5)n4[C@@H]3C[C@]21O

Standard InChI:  InChI=1S/C15H18N4O3/c1-18-14(21)17-12-11-10(6-15(12,18)22)19-8(7-2-3-7)4-5-9(19)13(20)16-11/h4-5,7,10-12,22H,2-3,6H2,1H3,(H,16,20)(H,17,21)/t10-,11-,12+,15+/m1/s1

Standard InChI Key:  SCXJUDBCPXKZAZ-FJJYHAOUSA-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: 302.33

Molecular Weight (Monoisotopic): 302.1379

AlogP: 0.13

#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: 12.37

CX Basic pKa:

CX LogP: -0.16

CX LogD: -0.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: 1.40

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