ID: ALA5277251

Max Phase: Preclinical

Molecular Formula: C50H90N14O12S

Molecular Weight: 1111.42

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)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/C50H90N14O12S/c1-4-5-6-7-8-9-10-11-15-28-56-50(77)57-29-18-14-21-36-45(72)62-37(47(74)64-43(33(2)65)48(75)76)22-13-17-27-54-42(70)32-59-40(68)25-24-39(67)58-31-41(69)53-26-16-12-20-35(60-34(3)66)44(71)63-38(46(73)61-36)23-19-30-55-49(51)52/h33,35-38,43,65H,4-32H2,1-3H3,(H,53,69)(H,54,70)(H,58,67)(H,59,68)(H,60,66)(H,61,73)(H,62,72)(H,63,71)(H,64,74)(H,75,76)(H4,51,52,55)(H2,56,57,77)/t33-,35+,36+,37+,38+,43+/m1/s1

Standard InChI Key:  ODDAYKSOBNHCLJ-HWMLTETESA-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: 1111.42

Molecular Weight (Monoisotopic): 1110.6583

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