1-[4-(2-aminoethylamino)phenyl]-8-chloro-4-cyclohexyl-3,5-dihydro-1,4-benzodiazepin-2-one

ID: ALA4462333

Chembl Id: CHEMBL4462333

PubChem CID: 155529306

Max Phase: Preclinical

Molecular Formula: C23H29ClN4O

Molecular Weight: 412.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNc1ccc(N2C(=O)CN(C3CCCCC3)Cc3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C23H29ClN4O/c24-18-7-6-17-15-27(20-4-2-1-3-5-20)16-23(29)28(22(17)14-18)21-10-8-19(9-11-21)26-13-12-25/h6-11,14,20,26H,1-5,12-13,15-16,25H2

Standard InChI Key:  WZTGBTZLIFUZLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462333

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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: 412.97

Molecular Weight (Monoisotopic): 412.2030

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 61.60

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 3.45

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -0.94

References

1. Arai Y, Kiyotsuka Y, Shimada K, Oyama K, Izumi M..  (2019)  Discovery of novel PTHR1 antagonists: Design, synthesis, and structure activity relationships.,  29  (18): [PMID:31383587] [10.1016/j.bmcl.2019.07.052]

Source

Source(1):

• Scientific Literature