ID: ALA5202745

Max Phase: Preclinical

Molecular Formula: C31H30F3N7O2

Molecular Weight: 589.62

Representations

Canonical SMILES:  COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1

Standard InChI:  InChI=1S/C31H30F3N7O2/c1-43-25-10-11-27-22(18-25)19-26(30(42)35-27)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(20-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)

Standard InChI Key:  FAUBXPJKRZBEGW-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: 589.62

Molecular Weight (Monoisotopic): 589.2413

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 92.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: 5.35

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -1.81

References

1. Das S, Trubnikov AV, Novoselov AM, Kurkin AV, Beld J, Altieri A, Kortagere S..  (2022)  Design and Characterization of Novel Small Molecule Activators of Excitatory Amino Acid Transporter 2.,  13  (10.0): [PMID:36262387] [10.1021/acsmedchemlett.2c00304]

Source

Source(1):

• Scientific Literature