NA

ID: ALA4555682

Chembl Id: CHEMBL4555682

PubChem CID: 145867041

Max Phase: Preclinical

Molecular Formula: C25H21Cl2NO

Molecular Weight: 422.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cl)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1Cl

Standard InChI:  InChI=1S/C25H21Cl2NO/c1-14-11-12-20(26)23(22(14)27)28-24(29)25(2)13-19-15-7-3-5-9-17(15)21(25)18-10-6-4-8-16(18)19/h3-12,19,21H,13H2,1-2H3,(H,28,29)

Standard InChI Key:  HQGJTZLJWFUXLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555682

   ---

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: 422.36

Molecular Weight (Monoisotopic): 421.1000

AlogP: 6.93

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 7.23

CX LogD: 7.23

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.30

References

1. Hall A, Provins L, Valade A..  (2019)  Novel Strategies To Activate the Dopamine D₁ Receptor: Recent Advances in Orthosteric Agonism and Positive Allosteric Modulation.,  62  (1): [PMID:30525590] [10.1021/acs.jmedchem.8b01767]

Source

Source(1):

• Scientific Literature