ID: ALA3736133

Max Phase: Preclinical

Molecular Formula: C15H13BrN4O4

Molecular Weight: 393.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH][nH]c(=O)c1[C@@H](c1cccc(Br)c1)c1c(O)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H13BrN4O4/c1-6-9(14(23)20-19-6)10(7-3-2-4-8(16)5-7)11-12(21)17-15(24)18-13(11)22/h2-5,10H,1H3,(H2,19,20,23)(H3,17,18,21,22,24)/t10-/m1/s1

Standard InChI Key:  SLSYBVQTOYCNOH-SNVBAGLBSA-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: 393.20

Molecular Weight (Monoisotopic): 392.0120

AlogP: 1.04

#Rotatable Bonds: 3

Polar Surface Area: 134.60

Molecular Species: ACID

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.22

CX Basic pKa:

CX LogP: 0.75

CX LogD: -0.58

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -0.77

References

1. Bihani M, Bora PP, Verma AK, Baruah R, Boruah HP, Bez G..  (2015)  PPL catalyzed four-component PASE synthesis of 5-monosubstituted barbiturates: Structure and pharmacological properties.,  25  (24): [PMID:26546212] [10.1016/j.bmcl.2015.10.088]

Source

Source(1):

• Scientific Literature