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

ID: ALA4440955

Chembl Id: CHEMBL4440955

PubChem CID: 155514745

Max Phase: Preclinical

Molecular Formula: C39H72N12O7S

Molecular Weight: 853.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=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/C39H72N12O7S/c1-2-3-4-5-6-7-8-9-10-13-23-45-39(59)46-24-15-12-18-30-37(58)50-28(35(40)56)17-11-14-22-43-33(54)26-47-31(52)20-21-32(53)48-27-34(55)49-29(36(57)51-30)19-16-25-44-38(41)42/h28-30H,2-27H2,1H3,(H2,40,56)(H,43,54)(H,47,52)(H,48,53)(H,49,55)(H,50,58)(H,51,57)(H4,41,42,44)(H2,45,46,59)/t28-,29-,30-/m0/s1

Standard InChI Key:  MJPLLQALEKMINY-DTXPUJKBSA-N

Alternative Forms

1. Parent:

   

   ALA4440955

   ---

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: 853.15

Molecular Weight (Monoisotopic): 852.5368

AlogP: 0.06

#Rotatable Bonds: 21

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: -1.16

CX LogD: -3.09

Aromatic Rings: ┄

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: 0.29

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