(R)-5-(5-(1-(2-ethoxybenzyl)indolin-5-ylcarbamoyl)-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-5-oxopentanoic acid

ID: ALA4446140

Chembl Id: CHEMBL4446140

PubChem CID: 155518209

Max Phase: Preclinical

Molecular Formula: C32H36N4O6

Molecular Weight: 572.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1CN1CCc2cc(NC(=O)[C@H]3c4ccc(OC)nc4CCN3C(=O)CCCC(=O)O)ccc21

Standard InChI:  InChI=1S/C32H36N4O6/c1-3-42-27-8-5-4-7-22(27)20-35-17-15-21-19-23(11-13-26(21)35)33-32(40)31-24-12-14-28(41-2)34-25(24)16-18-36(31)29(37)9-6-10-30(38)39/h4-5,7-8,11-14,19,31H,3,6,9-10,15-18,20H2,1-2H3,(H,33,40)(H,38,39)/t31-/m1/s1

Standard InChI Key:  JBMPOTPSNDYUGB-WJOKGBTCSA-N

Alternative Forms

1. Parent:

   

   ALA4446140

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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

Calculated Properties

Molecular Weight: 572.66

Molecular Weight (Monoisotopic): 572.2635

AlogP: 4.37

#Rotatable Bonds: 11

Polar Surface Area: 121.30

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: 2.30

CX LogP: 3.75

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -1.21

References

1. Yukawa T, Nara Y, Kono M, Sato A, Oda T, Takagi T, Sato T, Banno Y, Taya N, Imada T, Shiokawa Z, Negoro N, Kawamoto T, Koyama R, Uchiyama N, Skene R, Hoffman I, Chen CH, Sang B, Snell G, Katsuyama R, Yamamoto S, Shirai J..  (2019)  Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor γt (RORγt) Agonist Structure-Based Functionality Switching Approach from In House RORγt Inverse Agonist to RORγt Agonist.,  62  (3): [PMID:30652849] [10.1021/acs.jmedchem.8b01181]

Source

Source(1):

• Scientific Literature