ID: ALA4851185

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O2

Molecular Weight: 340.81

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2[nH]c(C(=O)N3CC(CCl)c4ccccc43)cc2c1

Standard InChI:  InChI=1S/C19H17ClN2O2/c1-24-14-6-7-16-12(8-14)9-17(21-16)19(23)22-11-13(10-20)15-4-2-3-5-18(15)22/h2-9,13,21H,10-11H2,1H3

Standard InChI Key:  WPVNARSWEKTSIC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 340.81

Molecular Weight (Monoisotopic): 340.0979

AlogP: 4.16

#Rotatable Bonds: 3

Polar Surface Area: 45.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.19

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.88

References

1. Ortuzar N, Karu K, Presa D, Morais GR, Sheldrake HM, Shnyder SD, Barnieh FM, Loadman PM, Patterson LH, Pors K, Searcey M..  (2021)  Probing cytochrome P450 (CYP) bioactivation with chloromethylindoline bioprecursors derived from the duocarmycin family of compounds.,  40  [PMID:33932713] [10.1016/j.bmc.2021.116167]

Source

Source(1):

• Scientific Literature