ID: ALA4281583

Max Phase: Preclinical

Molecular Formula: C26H25ClN2O7

Molecular Weight: 512.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C26H25ClN2O7/c1-33-19-10-7-15(11-18(19)30)23-22(28-25(31)14-5-8-16(27)9-6-14)26(32)29(23)17-12-20(34-2)24(36-4)21(13-17)35-3/h5-13,22-23,30H,1-4H3,(H,28,31)/t22-,23-/m0/s1

Standard InChI Key:  LAZIUEQJNIUWDZ-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: 512.95

Molecular Weight (Monoisotopic): 512.1350

AlogP: 3.97

#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: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.23

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