ID: ALA5284195

Max Phase: Preclinical

Molecular Formula: C16H23BBr2O4

Molecular Weight: 449.98

Representations

Canonical SMILES:  COc1cc(OC)c(CBr)c(B2OC(C)(C)C(C)(C)O2)c1CBr

Standard InChI:  InChI=1S/C16H23BBr2O4/c1-15(2)16(3,4)23-17(22-15)14-10(8-18)12(20-5)7-13(21-6)11(14)9-19/h7H,8-9H2,1-6H3

Standard InChI Key:  OAOKIKCNSFIDRQ-UHFFFAOYSA-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: 449.98

Molecular Weight (Monoisotopic): 448.0056

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

Np Likeness Score:

References

1. Wang Y, Fan H, Balakrishnan K, Lin Z, Cao S, Chen W, Fan Y, Guthrie QA, Sun H, Teske KA, Gandhi V, Arnold LA, Peng X..  (2017)  Hydrogen peroxide activated quinone methide precursors with enhanced DNA cross-linking capability and cytotoxicity towards cancer cells.,  133  [PMID:28388522] [10.1016/j.ejmech.2017.03.041]

Source

Source(1):

• Scientific Literature