(3S,6S,23S)-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-3-(4-(3-tetradecylthioureido)butyl)-1,4,7,10,15,18-hexaazacyclotricosane-23-carboxamide

ID: ALA4522166

Chembl Id: CHEMBL4522166

PubChem CID: 155542915

Max Phase: Preclinical

Molecular Formula: C41H76N12O7S

Molecular Weight: 881.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C41H76N12O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-47-41(61)48-26-17-14-20-32-39(60)52-30(37(42)58)19-13-16-24-45-35(56)28-49-33(54)22-23-34(55)50-29-36(57)51-31(38(59)53-32)21-18-27-46-40(43)44/h30-32H,2-29H2,1H3,(H2,42,58)(H,45,56)(H,49,54)(H,50,55)(H,51,57)(H,52,60)(H,53,59)(H4,43,44,46)(H2,47,48,61)/t30-,31-,32-/m0/s1

Standard InChI Key:  OZTIWGVXBZIXOP-CPCREDONSA-N

Alternative Forms

1. Parent:

   

   ALA4522166

   ---

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: 881.20

Molecular Weight (Monoisotopic): 880.5681

AlogP: 0.84

#Rotatable Bonds: 23

Polar Surface Area: 303.65

Molecular Species: BASE

HBA: 9

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.03

CX Basic pKa: 11.76

CX LogP: -0.27

CX LogD: -2.20

Aromatic Rings: ┄

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: 0.28

References

1. Li S, Wu B, Zheng W..  (2019)  Cyclic tripeptide-based potent human SIRT7 inhibitors.,  29  (3): [PMID:30578034] [10.1016/j.bmcl.2018.12.023]

Source

Source(1):

• Scientific Literature