(R)-6-acetyl-N-(1-(2-ethoxybenzyl)indolin-5-yl)-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide

ID: ALA4448684

Chembl Id: CHEMBL4448684

PubChem CID: 155520423

Max Phase: Preclinical

Molecular Formula: C29H32N4O4

Molecular Weight: 500.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H32N4O4/c1-4-37-26-8-6-5-7-21(26)18-32-15-13-20-17-22(9-11-25(20)32)30-29(35)28-23-10-12-27(36-3)31-24(23)14-16-33(28)19(2)34/h5-12,17,28H,4,13-16,18H2,1-3H3,(H,30,35)/t28-/m1/s1

Standard InChI Key:  UEJQTTNTWAHTCC-MUUNZHRXSA-N

Alternative Forms

1. Parent:

   

   ALA4448684

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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: 500.60

Molecular Weight (Monoisotopic): 500.2424

AlogP: 4.14

#Rotatable Bonds: 7

Polar Surface Area: 84.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.32

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -1.38

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