ID: ALA3086526

Max Phase: Preclinical

Molecular Formula: C21H24N4O5

Molecular Weight: 412.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(/N=N/N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)cc1

Standard InChI:  InChI=1S/C21H24N4O5/c1-4-30-21(29)16-7-9-17(10-8-16)23-24-25(3)20(28)19(22-14(2)26)13-15-5-11-18(27)12-6-15/h5-12,19,27H,4,13H2,1-3H3,(H,22,26)/b24-23+/t19-/m0/s1

Standard InChI Key:  BFBMTBMVGNGHSL-SMIQVMJNSA-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: 412.45

Molecular Weight (Monoisotopic): 412.1747

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 120.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.39

References

1. Monteiro AS, Almeida J, Cabral G, Severino P, Videira PA, Sousa A, Nunes R, Pereira JD, Francisco AP, Perry MJ, Mendes E, Mendes E..  (2013)  Synthesis and evaluation of N-acylamino acids derivatives of triazenes. Activation by tyrosinase in human melanoma cell lines.,  70  [PMID:24125877] [10.1016/j.ejmech.2013.09.040]

Source

Source(1):

• Scientific Literature