N-((4-(((4-aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)-5-chloronaphthalene-1-sulfonamide

ID: ALA5280011

Chembl Id: CHEMBL5280011

Max Phase: Preclinical

Molecular Formula: C26H28ClN5O2S

Molecular Weight: 510.06

Names and Identifiers

Canonical SMILES:  Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C26H28ClN5O2S/c27-22-8-3-7-20-19(22)6-4-10-24(20)35(33,34)30-16-18-13-11-17(12-14-18)15-29-26-31-23-9-2-1-5-21(23)25(28)32-26/h1-10,17-18,30H,11-16H2,(H3,28,29,31,32)

Standard InChI Key:  PGVQRJPQIRSOBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280011

   ---

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: 510.06

Molecular Weight (Monoisotopic): 509.1652

AlogP: 5.22

#Rotatable Bonds: 7

Polar Surface Area: 110.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.89

CX Basic pKa: 6.83

CX LogP: 5.30

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.27

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature