4-fluoro-3-(2-oxo-2-(2-(4-(trifluoromethyl)phenyl)-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl)ethyl)benzo[d]oxazol-2(3H)-one

ID: ALA4532637

PubChem CID: 124147296

Max Phase: Preclinical

Molecular Formula: C23H18F4N4O3

Molecular Weight: 474.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2cccc(F)c21)N1CCCn2cc(-c3ccc(C(F)(F)F)cc3)nc2C1

Standard InChI:  InChI=1S/C23H18F4N4O3/c24-16-3-1-4-18-21(16)31(22(33)34-18)13-20(32)30-10-2-9-29-11-17(28-19(29)12-30)14-5-7-15(8-6-14)23(25,26)27/h1,3-8,11H,2,9-10,12-13H2

Standard InChI Key:  PKTQTZLCMHCCAN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4532637

   ---

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: 474.41

Molecular Weight (Monoisotopic): 474.1315

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 73.27

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.99

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.71

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