ID: ALA4790492

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O5

Molecular Weight: 431.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccc(O)cc1.Cl

Standard InChI:  InChI=1S/C24H21N3O5.ClH/c1-31-21-11-8-17(13-19(21)15-6-9-18(28)10-7-15)23-26-22(27-32-23)16-4-2-14(3-5-16)12-20(25)24(29)30;/h2-11,13,20,28H,12,25H2,1H3,(H,29,30);1H/t20-;/m0./s1

Standard InChI Key:  HSCVBBZFDILUGR-BDQAORGHSA-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: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 131.70

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.63

CX Basic pKa: 9.22

CX LogP: 1.99

CX LogD: 1.98

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.36

References

1. Bae EJ,Choi WG,Pagire HS,Pagire SH,Parameswaran S,Choi JH,Yoon J,Choi WI,Lee JH,Song JS,Bae MA,Kim M,Jeon JH,Lee IK,Kim H,Ahn JH.  (2021)  Peripheral Selective Oxadiazolylphenyl Alanine Derivatives as Tryptophan Hydroxylase 1 Inhibitors for Obesity and Fatty Liver Disease.,  64  (2.0): [PMID:33417443] [10.1021/acs.jmedchem.0c01560]

Source

Source(1):

• Scientific Literature