(S)-N-((4-chloro-3-nitrophenyl)sulfonyl)-2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-3-methylbutanamide

ID: ALA4553186

PubChem CID: 155555352

Max Phase: Preclinical

Molecular Formula: C30H28Cl2N4O8S

Molecular Weight: 675.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C30H28Cl2N4O8S/c1-16(2)28(29(38)34-45(42,43)21-10-11-24(32)26(14-21)36(40)41)33-27(37)15-22-17(3)35(25-12-9-20(44-4)13-23(22)25)30(39)18-5-7-19(31)8-6-18/h5-14,16,28H,15H2,1-4H3,(H,33,37)(H,34,38)/t28-/m0/s1

Standard InChI Key:  WLKSSJPGAZIWQZ-NDEPHWFRSA-N

Molfile:  

 
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M  CHG  2  40   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4553186

   ---

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: 675.55

Molecular Weight (Monoisotopic): 674.1005

AlogP: 5.05

#Rotatable Bonds: 10

Polar Surface Area: 166.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.32

References

1. Chen C, Nie Y, Xu G, Yang X, Fang H, Hou X..  (2019)  Design, synthesis and preliminary bioactivity studies of indomethacin derivatives as Bcl-2/Mcl-1 dual inhibitors.,  27  (13): [PMID:31079964] [10.1016/j.bmc.2019.05.003]

Source

Source(1):

• Scientific Literature