N-[(1S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxy-propanoyl]piperazine-1-carbonyl]-3-methyl-butyl]benzothiophene-2-carboxamide

ID: ALA4632531

PubChem CID: 23630401

Max Phase: Preclinical

Molecular Formula: C28H34N4O6S2

Molecular Weight: 586.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1

Standard InChI Key:  BOLAVWPLWAXOOZ-GOTSBHOMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4632531

   N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

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: 586.74

Molecular Weight (Monoisotopic): 586.1920

AlogP: 2.06

#Rotatable Bonds: 10

Polar Surface Area: 136.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.14

References

1. Lawhorn BG, Brnardic EJ, Behm DJ..  (2020)  Recent advances in TRPV4 agonists and antagonists.,  30  (8): [PMID:32063431] [10.1016/j.bmcl.2020.127022]

Source

Source(1):

• Scientific Literature