ID: ALA5277922

Max Phase: Preclinical

Molecular Formula: C29H29BCl2FN5O5

Molecular Weight: 628.30

Representations

Canonical SMILES:  C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)OCc1ccc(B(O)O)cc1)c1c(Cl)ccc(F)c1Cl

Standard InChI:  InChI=1S/C29H29BCl2FN5O5/c1-17(26-23(31)6-7-24(33)27(26)32)43-25-12-19(20-14-36-38(15-20)22-8-10-34-11-9-22)13-35-28(25)37-29(39)42-16-18-2-4-21(5-3-18)30(40)41/h2-7,12-15,17,22,34,40-41H,8-11,16H2,1H3,(H,35,37,39)/t17-/m1/s1

Standard InChI Key:  XIDQHQDOVAVPEC-QGZVFWFLSA-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: 628.30

Molecular Weight (Monoisotopic): 627.1623

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Maslah H, Skarbek C, Pethe S, Labruère R..  (2020)  Anticancer boron-containing prodrugs responsive to oxidative stress from the tumor microenvironment.,  207  [PMID:32858470] [10.1016/j.ejmech.2020.112670]

Source

Source(1):

• Scientific Literature