ID: ALA4282006

Max Phase: Preclinical

Molecular Formula: C26H32N2O7

Molecular Weight: 484.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2[C@H](NC(=O)C3CCCCC3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C26H32N2O7/c1-32-19-11-10-16(12-18(19)29)23-22(27-25(30)15-8-6-5-7-9-15)26(31)28(23)17-13-20(33-2)24(35-4)21(14-17)34-3/h10-15,22-23,29H,5-9H2,1-4H3,(H,27,30)/t22-,23-/m0/s1

Standard InChI Key:  MTXOVNTUJMZDOP-GOTSBHOMSA-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: 484.55

Molecular Weight (Monoisotopic): 484.2210

AlogP: 3.58

#Rotatable Bonds: 8

Polar Surface Area: 106.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.82

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.55

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