2-(2-mercaptocyclopentylthio)-4-methyl-N-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)pentanamide

ID: ALA4854379

PubChem CID: 85102817

Max Phase: Preclinical

Molecular Formula: C21H32N2O2S2

Molecular Weight: 408.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)SC1CCCC1S

Standard InChI:  InChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)

Standard InChI Key:  BEYZFJSVCHWLPP-UHFFFAOYSA-N

Molfile:  

 
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   29.3502  -12.4335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0365  -11.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2519  -12.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2519  -12.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0002  -12.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0002  -11.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8252  -11.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2377  -10.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2377  -11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0627  -10.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4753   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8252   -9.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0627  -11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4722  -12.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2964  -12.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7098  -11.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2929  -11.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4700  -11.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 26 27  2  0
 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4854379

   4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide

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: 408.63

Molecular Weight (Monoisotopic): 408.1905

AlogP: 3.46

#Rotatable Bonds: 9

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.21

References

1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A..  (2021)  Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation.,  222  [PMID:34116327] [10.1016/j.ejmech.2021.113558]

Source

Source(1):

• Scientific Literature