ID: ALA5280037

Max Phase: Preclinical

Molecular Formula: C54H98N14O12S

Molecular Weight: 1167.53

Representations

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

Standard InChI:  InChI=1S/C54H98N14O12S/c1-4-5-6-7-8-9-10-13-19-32-60-54(81)61-33-22-18-25-40-49(76)66-41(51(78)68-47(37(2)69)52(79)80)26-17-21-31-58-46(74)36-63-44(72)29-15-12-11-14-28-43(71)62-35-45(73)57-30-20-16-24-39(64-38(3)70)48(75)67-42(50(77)65-40)27-23-34-59-53(55)56/h37,39-42,47,69H,4-36H2,1-3H3,(H,57,73)(H,58,74)(H,62,71)(H,63,72)(H,64,70)(H,65,77)(H,66,76)(H,67,75)(H,68,78)(H,79,80)(H4,55,56,59)(H2,60,61,81)/t37-,39+,40+,41+,42+,47+/m1/s1

Standard InChI Key:  SXVVITZGBMYLDO-MBDYEZFZSA-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: 1167.53

Molecular Weight (Monoisotopic): 1166.7209

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