ID: ALA5173145

Max Phase: Preclinical

Molecular Formula: C25H21Cl2N3O5

Molecular Weight: 514.37

Representations

Canonical SMILES:  COc1c(Cl)cc(-c2cccc(C[C@@H](NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)C(=O)O)c2)cc1Cl

Standard InChI:  InChI=1S/C25H21Cl2N3O5/c1-13-6-7-22(35-13)19-12-20(30-29-19)24(31)28-21(25(32)33)9-14-4-3-5-15(8-14)16-10-17(26)23(34-2)18(27)11-16/h3-8,10-12,21H,9H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t21-/m1/s1

Standard InChI Key:  NKUFZFKCAIBESU-OAQYLSRUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.37

Molecular Weight (Monoisotopic): 513.0858

AlogP: 5.39

#Rotatable Bonds: 8

Polar Surface Area: 117.45

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: 0.05

CX LogP: 4.97

CX LogD: 1.86

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.89

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D..  (2021)  Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract.,  64  (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

Source

Source(1):

• Scientific Literature