ID: ALA2043204

Max Phase: Preclinical

Molecular Formula: C20H23N3O5

Molecular Weight: 385.42

Molecule Type: Small molecule

Representations

Synonyms (1): LASSBio-998
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)NC1CCCCC1)OCO3

Standard InChI:  InChI=1S/C20H23N3O5/c1-2-26-19(24)14-8-12-9-16-17(28-11-27-16)10-15(12)22-18(14)23-20(25)21-13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,25)

Standard InChI Key:  XZUUCPKAWNVFSQ-UHFFFAOYSA-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: 385.42

Molecular Weight (Monoisotopic): 385.1638

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 98.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa: 2.17

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.96

References

1. de Oliveira Lopes R, Romeiro NC, de Lima CK, Louback da Silva L, de Miranda AL, Nascimento PG, Cunha FQ, Barreiro EJ, Lima LM..  (2012)  Docking, synthesis and pharmacological activity of novel urea-derivatives designed as p38 MAPK inhibitors.,  54  [PMID:22647219] [10.1016/j.ejmech.2012.05.006]

Source

Source(1):

• Scientific Literature