4-(4-((5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl)methyl)piperazin-1-yl)-N-(3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenylsulfonyl)benzamide

ID: ALA4534249

PubChem CID: 155546744

Max Phase: Preclinical

Molecular Formula: C34H38ClN5O7S

Molecular Weight: 696.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)COCC3)CC2)cc1

Standard InChI:  InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-23-47-18-11-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-12-19-46-20-13-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)

Standard InChI Key:  GSWRZNMSLAHDFX-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  38   1  40  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4534249

   ---

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: 696.23

Molecular Weight (Monoisotopic): 695.2180

AlogP: 4.95

#Rotatable Bonds: 10

Polar Surface Area: 143.35

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.27

CX Basic pKa: 8.00

CX LogP: 3.43

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.22

Np Likeness Score: -1.30

References

1. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS..  (2020)  Hot-Spots of Mcl-1 Protein.,  63  (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

Source

Source(1):

• Scientific Literature