2-[2-({[(2S)-1-(benzyloxy)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxy)oxepan-4-yl]propan-2-yl hex-5-ynoate

ID: ALA5290502

Max Phase: Preclinical

Molecular Formula: C34H40N2O7

Molecular Weight: 588.70

Names and Identifiers

Canonical SMILES:  C#CCCCC(=O)OC(C)(C)C1CCCOC(OC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C1

Standard InChI:  InChI=1S/C34H40N2O7/c1-4-5-7-18-30(37)43-34(2,3)26-15-12-19-40-31(21-26)42-33(39)36-29(32(38)41-23-24-13-8-6-9-14-24)20-25-22-35-28-17-11-10-16-27(25)28/h1,6,8-11,13-14,16-17,22,26,29,31,35H,5,7,12,15,18-21,23H2,2-3H3,(H,36,39)/t26?,29-,31?/m0/s1

Standard InChI Key:  IPVWMHMEPCVGRJ-QNGWQDEQSA-N

Molfile:  

 
     RDKit          2D

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 34 37  1  0
 37 38  1  0
 37 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5290502

   ---

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: 588.70

Molecular Weight (Monoisotopic): 588.2836

AlogP: 5.82

#Rotatable Bonds: 12

Polar Surface Area: 115.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.33

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 0.15

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J..  (2022)  Targeting PGAM1 in cancer: An emerging therapeutic opportunity.,  244  [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

• Scientific Literature