5-{[4-(Methanesulfonyl-methoxycarbonylmethyl-amino)-benzyl]-phenylmethanesulfonyl-amino}-2-propoxy-benzoic acid methyl ester

ID: ALA3823340

PubChem CID: 127050084

Max Phase: Preclinical

Molecular Formula: C29H34N2O9S2

Molecular Weight: 618.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC

Standard InChI:  InChI=1S/C29H34N2O9S2/c1-5-17-40-27-16-15-25(18-26(27)29(33)39-3)31(42(36,37)21-23-9-7-6-8-10-23)19-22-11-13-24(14-12-22)30(41(4,34)35)20-28(32)38-2/h6-16,18H,5,17,19-21H2,1-4H3

Standard InChI Key:  QJUCMQDJOAFEOQ-UHFFFAOYSA-N

Molfile:  

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 41 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3823340

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.73

Molecular Weight (Monoisotopic): 618.1706

AlogP: 3.74

#Rotatable Bonds: 14

Polar Surface Area: 136.59

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.15

References

1. Liu P, Du Y, Song L, Shen J, Li Q..  (2016)  Discovery of novel, high potent, ABC type PTP1B inhibitors with TCPTP selectivity and cellular activity.,  118  [PMID:27123900] [10.1016/j.ejmech.2016.04.014]

Source

Source(1):

• Scientific Literature