ID: ALA2326529

Max Phase: Preclinical

Molecular Formula: C29H30ClFN4O2

Molecular Weight: 521.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1F

Standard InChI:  InChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-8-15-32)28(36)22-11-6-7-12-24(22)31)27-33-25-17-21(30)13-14-23(25)29(37)35(27)18-20-9-4-3-5-10-20/h3-7,9-14,17,19,26H,8,15-16,18,32H2,1-2H3/t26-/m0/s1

Standard InChI Key:  XGDDPVUCHSMVBM-SANMLTNESA-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: 521.04

Molecular Weight (Monoisotopic): 520.2041

AlogP: 5.43

#Rotatable Bonds: 9

Polar Surface Area: 81.22

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.77

CX LogP: 5.16

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.31

References

1. Holland JP, Jones MW, Cohrs S, Schibli R, Fischer E..  (2013)  Fluorinated quinazolinones as potential radiotracers for imaging kinesin spindle protein expression.,  21  (2): [PMID:23245569] [10.1016/j.bmc.2012.11.013]

Source

Source(1):

• Scientific Literature