ID: ALA4100920

Max Phase: Preclinical

Molecular Formula: C16H14ClFO6

Molecular Weight: 356.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=CC(=O)C2=C(O[C@]3(C2=O)C(OC)=CC(=O)C[C@H]3C)C1(F)Cl

Standard InChI:  InChI=1S/C16H14ClFO6/c1-7-4-8(19)5-10(22-2)15(7)13(21)12-9(20)6-11(23-3)16(17,18)14(12)24-15/h5-7H,4H2,1-3H3/t7-,15+,16?/m1/s1

Standard InChI Key:  USFZVJASQVGAMR-UCZZMTCQSA-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: 356.73

Molecular Weight (Monoisotopic): 356.0463

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 1.69

References

1. Paguigan ND, Al-Huniti MH, Raja HA, Czarnecki A, Burdette JE, González-Medina M, Medina-Franco JL, Polyak SJ, Pearce CJ, Croatt MP, Oberlies NH..  (2017)  Chemoselective fluorination and chemoinformatic analysis of griseofulvin: Natural vs fluorinated fungal metabolites.,  25  (20): [PMID:28802670] [10.1016/j.bmc.2017.07.041]

Source

Source(1):

• Scientific Literature