N-(2-(diethylamino)ethyl)-N-(2-(2-(4-hydroxy-2-oxo-2,3-dihydrobenzo[d]thiazol-7-yl)ethylamino)ethyl)-3-(2-(naphthalen-1-yl)ethoxy)propanamide dihydrobromide

ID: ALA3265167

Chembl Id: CHEMBL3265167

PubChem CID: 25031021

Max Phase: Preclinical

Molecular Formula: C32H43BrN4O4S

Molecular Weight: 578.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12

Standard InChI:  InChI=1S/C32H42N4O4S.BrH/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25;/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39);1H

Standard InChI Key:  OTRXCCFHILOHJK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.78

Molecular Weight (Monoisotopic): 578.2927

AlogP: 4.40

#Rotatable Bonds: 17

Polar Surface Area: 97.90

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.34

CX Basic pKa: 9.49

CX LogP: 3.14

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.77

References

1. Stocks MJ, Alcaraz L, Bailey A, Bonnert R, Cadogan E, Christie J, Dixon J, Connolly S, Cook A, Fisher A, Flaherty A, Humphries A, Ingall A, Jordan S, Lawson M, Mullen A, Nicholls D, Paine S, Pairaudeau G, Young A..  (2014)  Discovery of AZD3199, An Inhaled Ultralong Acting β2 Receptor Agonist with Rapid Onset of Action.,  5  (4): [PMID:24900851] [10.1021/ml4005232]

Source

Source(1):

• Scientific Literature