propyl 4-(7-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

ID: ALA5275589

Chembl Id: CHEMBL5275589

Max Phase: Preclinical

Molecular Formula: C24H31ClN4O3

Molecular Weight: 458.99

Names and Identifiers

Canonical SMILES:  CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(CCN)C4)CC1

Standard InChI:  InChI=1S/C24H31ClN4O3/c1-2-13-32-24(31)29-11-9-28(10-12-29)23(30)17-4-5-18-21(15-17)27-20-6-3-16(7-8-26)14-19(20)22(18)25/h4-5,15-16H,2-3,6-14,26H2,1H3

Standard InChI Key:  QBFHKMLGWMKBPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275589

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.99

Molecular Weight (Monoisotopic): 458.2085

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 88.76

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.20

CX LogP: 3.12

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.74

Np Likeness Score: -0.74

References

1. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature