ID: ALA4211234

Max Phase: Preclinical

Molecular Formula: C19H20N4O5

Molecular Weight: 384.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCNC(=O)Nc1ccc2c(c1)c(=O)cc(C(=O)OC)n2C(=O)NCC=C

Standard InChI:  InChI=1S/C19H20N4O5/c1-4-8-20-18(26)22-12-6-7-14-13(10-12)16(24)11-15(17(25)28-3)23(14)19(27)21-9-5-2/h4-7,10-11H,1-2,8-9H2,3H3,(H,21,27)(H2,20,22,26)

Standard InChI Key:  GOVLEFUFZYVTDC-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: 384.39

Molecular Weight (Monoisotopic): 384.1434

AlogP: 1.84

#Rotatable Bonds: 6

Polar Surface Area: 118.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature