4-chlorophenyl 6-chloro-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate

ID: ALA5284589

Chembl Id: CHEMBL5284589

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N2O3

Molecular Weight: 467.35

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C25H20Cl2N2O3/c1-31-18-7-2-15(3-8-18)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)32-19-9-4-16(26)5-10-19/h2-11,14,24,28H,12-13H2,1H3

Standard InChI Key:  SRSHBZRURUNOSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284589

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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: 467.35

Molecular Weight (Monoisotopic): 466.0851

AlogP: 6.63

#Rotatable Bonds: 3

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.57

References

1. Baiazitov RY, Qi H, Arasu T, Lennox W, Cao L, Weetall M, Furia B, Zhuo J, Choi S, Kim MJ, Sheedy J, Davis T, Moon YC..  (2022)  SAR studies toward discovery of emvododstat (PTC299), a potent dihydroorotate dehydrogenase (DHODH) inhibitor.,  244  [PMID:36242990] [10.1016/j.ejmech.2022.114826]

Source

Source(1):

• Scientific Literature