Batimastat

ID: ALA5205063

PubChem CID: 59172378

Max Phase: Preclinical

Molecular Formula: C24H32N2O4S2

Molecular Weight: 476.66

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1

Standard InChI:  InChI=1S/C24H32N2O4S2/c1-16(2)12-19(20(24(29)26-30)15-32-22-10-7-11-31-22)21(27)14-18(23(28)25-3)13-17-8-5-4-6-9-17/h4-11,16,18-20,30H,12-15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1

Standard InChI Key:  FPSMXPGSVWPWCG-AQNXPRMDSA-N

Molfile:  

 
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  9 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205063

   (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide

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: 476.66

Molecular Weight (Monoisotopic): 476.1803

AlogP: 4.19

#Rotatable Bonds: 13

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.21

References

1. Baidya SK, Banerjee S, Adhikari N, Jha T..  (2022)  Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery.,  65  (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855]

Source

Source(1):

• Scientific Literature