NA

ID: ALA4776167

Chembl Id: CHEMBL4776167

PubChem CID: 162643502

Max Phase: Preclinical

Molecular Formula: C31H28ClF2N5O3S

Molecular Weight: 624.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)ncc(S(N)(=O)=NC(=O)c2ccccc2)c1Cl

Standard InChI:  InChI=1S/C31H28ClF2N5O3S/c1-19-17-24(34)11-12-25(19)37-28-27(32)26(43(35,42)38-30(40)22-5-3-2-4-6-22)18-36-29(28)31(41)39-15-13-21(14-16-39)20-7-9-23(33)10-8-20/h2-12,17-18,21,37H,13-16H2,1H3,(H2,35,38,40,42)

Standard InChI Key:  IUIMAPBJTLSSOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776167

   ---

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: 624.11

Molecular Weight (Monoisotopic): 623.1569

AlogP: 6.63

#Rotatable Bonds: 6

Polar Surface Area: 117.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.42

References

1. Mäder P,Kattner L.  (2020)  Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry.,  63  (23.0): [PMID:32870008] [10.1021/acs.jmedchem.0c00960]

Source

Source(1):

• Scientific Literature