ID: ALA5281352

Max Phase: Preclinical

Molecular Formula: C53H98N12O10S

Molecular Weight: 1095.51

Representations

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

Standard InChI:  InChI=1S/C53H98N12O10S/c1-4-5-6-7-8-9-10-11-12-13-16-22-35-59-53(76)60-36-25-21-28-41-48(71)63-42(50(73)65-46(38(2)66)51(74)75)29-20-24-34-57-45(69)32-18-15-14-17-31-44(68)56-33-23-19-27-40(61-39(3)67)47(70)64-43(49(72)62-41)30-26-37-58-52(54)55/h38,40-43,46,66H,4-37H2,1-3H3,(H,56,68)(H,57,69)(H,61,67)(H,62,72)(H,63,71)(H,64,70)(H,65,73)(H,74,75)(H4,54,55,58)(H2,59,60,76)/t38-,40+,41+,42+,43+,46+/m1/s1

Standard InChI Key:  PVRDWVVXUVPNBF-UZNALTAPSA-N

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

Properties

Molecular Weight: 1095.51

Molecular Weight (Monoisotopic): 1094.7250

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Fiorentino F, Mai A, Rotili D..  (2021)  Emerging Therapeutic Potential of SIRT6 Modulators.,  64  (14.0): [PMID:34213345] [10.1021/acs.jmedchem.1c00601]

Source

Source(1):

• Scientific Literature