ID: ALA5274589

Max Phase: Preclinical

Molecular Formula: C53H96N14O12S

Molecular Weight: 1153.50

Representations

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

Standard InChI:  InChI=1S/C53H96N14O12S/c1-4-5-6-7-8-9-10-11-12-13-14-18-31-59-53(80)60-32-21-17-24-39-48(75)65-40(50(77)67-46(36(2)68)51(78)79)25-16-20-30-57-45(73)35-62-43(71)28-27-42(70)61-34-44(72)56-29-19-15-23-38(63-37(3)69)47(74)66-41(49(76)64-39)26-22-33-58-52(54)55/h36,38-41,46,68H,4-35H2,1-3H3,(H,56,72)(H,57,73)(H,61,70)(H,62,71)(H,63,69)(H,64,76)(H,65,75)(H,66,74)(H,67,77)(H,78,79)(H4,54,55,58)(H2,59,60,80)/t36-,38+,39+,40+,41+,46+/m1/s1

Standard InChI Key:  SIYVCMMGXRSLJQ-QUVBDEBXSA-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: 1153.50

Molecular Weight (Monoisotopic): 1152.7053

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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