ID: ALA4291840

Max Phase: Preclinical

Molecular Formula: C30H28N2O7

Molecular Weight: 528.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C30H28N2O7/c1-36-23-12-11-19(14-22(23)33)27-26(31-29(34)20-10-9-17-7-5-6-8-18(17)13-20)30(35)32(27)21-15-24(37-2)28(39-4)25(16-21)38-3/h5-16,26-27,33H,1-4H3,(H,31,34)/t26-,27-/m0/s1

Standard InChI Key:  YYVCOYOJXFTNEB-SVBPBHIXSA-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: 528.56

Molecular Weight (Monoisotopic): 528.1897

AlogP: 4.47

#Rotatable Bonds: 8

Polar Surface Area: 106.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.11

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