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

ID: ALA4437455

Chembl Id: CHEMBL4437455

PubChem CID: 155512728

Max Phase: Preclinical

Molecular Formula: C29H42N4O3S

Molecular Weight: 526.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H42N4O3S/c1-2-3-4-5-6-14-21-30-28(37)31-22-15-13-20-26(27(34)32-25-18-11-8-12-19-25)33-29(35)36-23-24-16-9-7-10-17-24/h7-12,16-19,26H,2-6,13-15,20-23H2,1H3,(H,32,34)(H,33,35)(H2,30,31,37)/t26-/m0/s1

Standard InChI Key:  NUWUAXVOJNDVOZ-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4437455

   ---

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: 526.75

Molecular Weight (Monoisotopic): 526.2978

AlogP: 5.92

#Rotatable Bonds: 17

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: 6.59

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.71

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