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

ID: ALA4438364

Chembl Id: CHEMBL4438364

PubChem CID: 155513088

Max Phase: Preclinical

Molecular Formula: C40H73N11O8

Molecular Weight: 836.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)CCCCC[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/C40H73N11O8/c1-2-3-4-5-6-7-8-9-10-15-24-44-32(52)21-13-11-12-19-31-39(59)50-29(37(41)57)18-14-16-25-45-35(55)27-47-33(53)22-23-34(54)48-28-36(56)49-30(38(58)51-31)20-17-26-46-40(42)43/h29-31H,2-28H2,1H3,(H2,41,57)(H,44,52)(H,45,55)(H,47,53)(H,48,54)(H,49,56)(H,50,59)(H,51,58)(H4,42,43,46)/t29-,30-,31-/m0/s1

Standard InChI Key:  CMBYZABOYISXFV-CHQNGUEUSA-N

Alternative Forms

1. Parent:

   

   ALA4438364

   ---

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: 836.09

Molecular Weight (Monoisotopic): 835.5644

AlogP: 0.49

#Rotatable Bonds: 22

Polar Surface Area: 308.69

Molecular Species: BASE

HBA: 9

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.86

CX Basic pKa: 11.68

CX LogP: -1.25

CX LogD: -3.16

Aromatic Rings: ┄

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.39

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