ID: ALA4288793

Max Phase: Preclinical

Molecular Formula: C29H32N2O10

Molecular Weight: 568.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2[C@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C29H32N2O10/c1-35-19-9-8-15(10-18(19)32)25-24(30-28(33)16-11-20(36-2)26(40-6)21(12-16)37-3)29(34)31(25)17-13-22(38-4)27(41-7)23(14-17)39-5/h8-14,24-25,32H,1-7H3,(H,30,33)/t24-,25-/m0/s1

Standard InChI Key:  FJWLEJMJIBILSL-DQEYMECFSA-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: 568.58

Molecular Weight (Monoisotopic): 568.2057

AlogP: 3.34

#Rotatable Bonds: 11

Polar Surface Area: 134.25

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -0.04

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