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

ID: ALA4541000

Chembl Id: CHEMBL4541000

PubChem CID: 155551285

Max Phase: Preclinical

Molecular Formula: C25H32ClN5O

Molecular Weight: 454.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O

Standard InChI:  InChI=1S/C25H32ClN5O/c1-30(2)24-25(32)31(20-11-9-19(10-12-20)28-15-14-27)22-16-18(26)8-13-21(22)23(29-24)17-6-4-3-5-7-17/h8-13,16-17,24,28H,3-7,14-15,27H2,1-2H3

Standard InChI Key:  AHGBTLWIVWTCMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4541000

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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: 454.02

Molecular Weight (Monoisotopic): 453.2295

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 73.96

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 4.04

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -0.79

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