ID: ALA3133726

Max Phase: Preclinical

Molecular Formula: C13H15BrN4O3

Molecular Weight: 355.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O

Standard InChI:  InChI=1S/C13H15BrN4O3/c1-2-17-12(20)16-10-9-7(5-13(10,17)21)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10,21H,2,5H2,1H3,(H,15,19)(H,16,20)/t7-,9-,10+,13+/m1/s1

Standard InChI Key:  FNSLSSWZBUUKED-PZWLIILKSA-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: 355.19

Molecular Weight (Monoisotopic): 354.0328

AlogP: 0.41

#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: 12.27

CX Basic pKa:

CX LogP: 0.04

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 1.60

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