ID: ALA5200705

Max Phase: Preclinical

Molecular Formula: C23H20ClF2N3

Molecular Weight: 411.88

Representations

Canonical SMILES:  FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1

Standard InChI:  InChI=1S/C23H20ClF2N3/c24-17-5-3-4-16(14-17)15-29-11-8-19-21(29)18-6-1-2-7-20(18)27-22(19)28-12-9-23(25,26)10-13-28/h1-8,11,14H,9-10,12-13,15H2

Standard InChI Key:  PKKVQHSSLZVNAS-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: 411.88

Molecular Weight (Monoisotopic): 411.1314

AlogP: 6.13

#Rotatable Bonds: 3

Polar Surface Area: 21.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.14

CX LogP: 6.55

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.36

References

1. Grychowska K, Olejarz-Maciej A, Blicharz K, Pietruś W, Karcz T, Kurczab R, Koczurkiewicz P, Doroz-Płonka A, Latacz G, Keeri AR, Piska K, Satała G, Pęgiel J, Trybała W, Jastrzębska-Więsek M, Bojarski AJ, Lamaty F, Partyka A, Walczak M, Krawczyk M, Malikowska-Racia N, Popik P, Zajdel P..  (2022)  Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines.,  236  [PMID:35397400] [10.1016/j.ejmech.2022.114329]

Source

Source(1):

• Scientific Literature