3-(3-(4-((3S,6S,17S)-17-carbamoyl-6-(3-guanidinopropyl)-2,5,8,11-tetraoxo-1,4,7,12-tetraazacycloheptadecan-3-yl)butyl)thioureido)propanoic acid

ID: ALA5199472

Chembl Id: CHEMBL5199472

PubChem CID: 168291448

Max Phase: Preclinical

Molecular Formula: C26H46N10O7S

Molecular Weight: 642.78

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H46N10O7S/c27-22(41)16-6-1-3-12-30-19(37)9-10-20(38)34-17(8-5-14-31-25(28)29)23(42)36-18(24(43)35-16)7-2-4-13-32-26(44)33-15-11-21(39)40/h16-18H,1-15H2,(H2,27,41)(H,30,37)(H,34,38)(H,35,43)(H,36,42)(H,39,40)(H4,28,29,31)(H2,32,33,44)/t16-,17-,18-/m0/s1

Standard InChI Key:  MPVZTDPTTFCXQQ-BZSNNMDCSA-N

Alternative Forms

1. Parent:

   

   ALA5199472

   ---

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: 642.78

Molecular Weight (Monoisotopic): 642.3272

AlogP: -2.62

#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: 12.78

CX LogP: -5.28

CX LogD: -5.28

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.04

Np Likeness Score: 0.18

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