(S)-2-(bis(3-(naphthalen-1-yl)allyl)amino)-3-hydroxypropanoic acid

ID: ALA5284579

Chembl Id: CHEMBL5284579

Max Phase: Preclinical

Molecular Formula: C29H27NO3

Molecular Weight: 437.54

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H](CO)N(C/C=C/c1cccc2ccccc12)C/C=C/c1cccc2ccccc12

Standard InChI:  InChI=1S/C29H27NO3/c31-21-28(29(32)33)30(19-7-15-24-13-5-11-22-9-1-3-17-26(22)24)20-8-16-25-14-6-12-23-10-2-4-18-27(23)25/h1-18,28,31H,19-21H2,(H,32,33)/b15-7+,16-8+/t28-/m0/s1

Standard InChI Key:  HOWQMEGRKIZNHA-SVXOKJCOSA-N

Alternative Forms

1. Parent:

   

   ALA5284579

   ---

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

Calculated Properties

Molecular Weight: 437.54

Molecular Weight (Monoisotopic): 437.1991

AlogP: 5.47

#Rotatable Bonds: 9

Polar Surface Area: 60.77

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.42

CX Basic pKa: 6.97

CX LogP: 3.43

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.06

References

1. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature