ID: ALA4278129

Max Phase: Preclinical

Molecular Formula: C27H28N2O8

Molecular Weight: 508.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)N[C@@H]2C(=O)N(c3cc(OC)c(OC)c(OC)c3)[C@H]2c2ccc(OC)c(O)c2)cc1

Standard InChI:  InChI=1S/C27H28N2O8/c1-33-18-9-6-15(7-10-18)26(31)28-23-24(16-8-11-20(34-2)19(30)12-16)29(27(23)32)17-13-21(35-3)25(37-5)22(14-17)36-4/h6-14,23-24,30H,1-5H3,(H,28,31)/t23-,24-/m0/s1

Standard InChI Key:  QJBGVEAAYGTRQK-ZEQRLZLVSA-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: 508.53

Molecular Weight (Monoisotopic): 508.1846

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 115.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.09

References

1. Tripodi F, Dapiaggi F, Orsini F, Pagliarin R, Sello G, Coccetti P..  (2018)  Synthesis and biological evaluation of new 3-amino-2-azetidinone derivatives as anti-colorectal cancer agents.,  9  (5): [PMID:30108973] [10.1039/C8MD00147B]

Source

Source(1):

• Scientific Literature