ID: ALA4862920

Max Phase: Preclinical

Molecular Formula: C18H17FO4

Molecular Weight: 316.33

Molecule Type: Unknown

Representations

Canonical SMILES:  OC[C@H]1Oc2cc(Cc3ccc(F)cc3)cc3c2[C@@H](OC3)[C@H]1O

Standard InChI:  InChI=1S/C18H17FO4/c19-13-3-1-10(2-4-13)5-11-6-12-9-22-18-16(12)14(7-11)23-15(8-20)17(18)21/h1-4,6-7,15,17-18,20-21H,5,8-9H2/t15-,17+,18-/m1/s1

Standard InChI Key:  KEZACDCOFZDTIV-BPQIPLTHSA-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: 316.33

Molecular Weight (Monoisotopic): 316.1111

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.95

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: 0.95

References

1. Hassan M, Baussière F, Guzelj S, Sundin AP, Håkansson M, Kovačič R, Leffler H, Tomašič T, Anderluh M, Jakopin Ž, Nilsson UJ..  (2021)  Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain.,  12  (11.0): [PMID:34795863] [10.1021/acsmedchemlett.1c00371]

Source

Source(1):

• Scientific Literature