3-(3-(4-((2S,5S,8S,26S)-26-acetamido-8-(((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl)-2-(3-guanidinopropyl)-3,6,14,20,27-pentaoxo-1,4,7,13,21-pentaazacycloheptacosan-5-yl)butyl)thioureido)propanoic acid

ID: ALA5174941

Chembl Id: CHEMBL5174941

PubChem CID: 168277722

Max Phase: Preclinical

Molecular Formula: C41H73N13O11S

Molecular Weight: 956.18

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H73N13O11S/c1-25(55)34(35(42)61)54-39(65)29-15-7-10-21-46-32(58)18-5-3-4-17-31(57)45-20-9-6-13-27(50-26(2)56)36(62)53-30(16-12-23-47-40(43)44)38(64)51-28(37(63)52-29)14-8-11-22-48-41(66)49-24-19-33(59)60/h25,27-30,34,55H,3-24H2,1-2H3,(H2,42,61)(H,45,57)(H,46,58)(H,50,56)(H,51,64)(H,52,63)(H,53,62)(H,54,65)(H,59,60)(H4,43,44,47)(H2,48,49,66)/t25-,27+,28+,29+,30+,34+/m1/s1

Standard InChI Key:  VSJUIMNSDMYDDW-AFROCPABSA-N

Alternative Forms

1. Parent:

   

   ALA5174941

   ---

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: 956.18

Molecular Weight (Monoisotopic): 955.5273

AlogP: -2.79

#Rotatable Bonds: 17

Polar Surface Area: 390.28

Molecular Species: ZWITTERION

HBA: 12

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.77

CX Basic pKa: 11.90

CX LogP: -5.96

CX LogD: -5.96

Aromatic Rings: ┄

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: 0.10

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