ID: ALA4757869

Max Phase: Preclinical

Molecular Formula: C19H29NO2

Molecular Weight: 303.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(COc2cccc([C@H](O)CCN)c2)C(C)(C)CCC1

Standard InChI:  InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1

Standard InChI Key:  IMAIQFBFQHDLHJ-GOSISDBHSA-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: 303.45

Molecular Weight (Monoisotopic): 303.2198

AlogP: 3.97

#Rotatable Bonds: 6

Polar Surface Area: 55.48

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 2.99

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: 0.80

References

1. Blum E,Zhang J,Korshin E,Palczewski K,Gruzman A.  (2020)  Development of chiral fluorinated alkyl derivatives of emixustat as drug candidates for the treatment of retinal degenerative diseases.,  30  (18.0): [PMID:32717613] [10.1016/j.bmcl.2020.127421]

2. Blum E, Zhang J, Zaluski J, Einstein DE, Korshin EE, Kubas A, Gruzman A, Tochtrop GP, Kiser PD, Palczewski K..  (2021)  Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.,  64  (12.0): [PMID:34081480] [10.1021/acs.jmedchem.1c00279]

Source

Source(1):

• Scientific Literature