Benzyl (S)-(6-(3-Decylthioureido)-1-oxo-1-(phenylamino)hexan-2-yl)carbamate

ID: ALA4437014

Chembl Id: CHEMBL4437014

PubChem CID: 155512388

Max Phase: Preclinical

Molecular Formula: C31H46N4O3S

Molecular Weight: 554.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C31H46N4O3S/c1-2-3-4-5-6-7-8-16-23-32-30(39)33-24-17-15-22-28(29(36)34-27-20-13-10-14-21-27)35-31(37)38-25-26-18-11-9-12-19-26/h9-14,18-21,28H,2-8,15-17,22-25H2,1H3,(H,34,36)(H,35,37)(H2,32,33,39)/t28-/m0/s1

Standard InChI Key:  TVLUISYLQJEAGO-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA4437014

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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: 554.80

Molecular Weight (Monoisotopic): 554.3291

AlogP: 6.70

#Rotatable Bonds: 19

Polar Surface Area: 91.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.13

CX Basic pKa: ┄

CX LogP: 7.48

CX LogD: 7.48

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.67

References

1. Farooqi AS, Hong JY, Cao J, Lu X, Price IR, Zhao Q, Kosciuk T, Yang M, Bai JJ, Lin H..  (2019)  Novel Lysine-Based Thioureas as Mechanism-Based Inhibitors of Sirtuin 2 (SIRT2) with Anticancer Activity in a Colorectal Cancer Murine Model.,  62  (8): [PMID:30986062] [10.1021/acs.jmedchem.9b00191]

Source

Source(1):

• Scientific Literature