3-(3-(4-((2S,5S,8S)-8-carbamoyl-2-(3-guanidinopropyl)-3,6,14,19-tetraoxo-1,4,7,13-tetraazacyclononadecan-5-yl)butyl)thioureido)propanoic acid

ID: ALA5206641

Chembl Id: CHEMBL5206641

PubChem CID: 168297648

Max Phase: Preclinical

Molecular Formula: C28H50N10O7S

Molecular Weight: 670.84

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CCCCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C28H50N10O7S/c29-24(43)18-8-3-5-14-32-21(39)11-1-2-12-22(40)36-19(10-7-16-33-27(30)31)25(44)38-20(26(45)37-18)9-4-6-15-34-28(46)35-17-13-23(41)42/h18-20H,1-17H2,(H2,29,43)(H,32,39)(H,36,40)(H,37,45)(H,38,44)(H,41,42)(H4,30,31,33)(H2,34,35,46)/t18-,19-,20-/m0/s1

Standard InChI Key:  CCIQWYMPJOCCTF-UFYCRDLUSA-N

Alternative Forms

1. Parent:

   

   ALA5206641

   ---

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: 670.84

Molecular Weight (Monoisotopic): 670.3585

AlogP: -1.84

#Rotatable Bonds: 13

Polar Surface Area: 282.75

Molecular Species: ZWITTERION

HBA: 8

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.77

CX Basic pKa: 11.76

CX LogP: -4.39

CX LogD: -4.39

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.04

Np Likeness Score: 0.19

References

1. Fiorentino F, Castiello C, Mai A, Rotili D..  (2022)  Therapeutic Potential and Activity Modulation of the Protein Lysine Deacylase Sirtuin 5.,  65  (14.0): [PMID:35802779] [10.1021/acs.jmedchem.2c00687]

Source

Source(1):

• Scientific Literature