ID: ALA5270531

Max Phase: Preclinical

Molecular Formula: C50H92N12O10S

Molecular Weight: 1053.43

Representations

Canonical SMILES:  CCCCCCCCCCCNC(=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/C50H92N12O10S/c1-4-5-6-7-8-9-10-13-19-32-56-50(73)57-33-22-18-25-38-45(68)60-39(47(70)62-43(35(2)63)48(71)72)26-17-21-31-54-42(66)29-15-12-11-14-28-41(65)53-30-20-16-24-37(58-36(3)64)44(67)61-40(46(69)59-38)27-23-34-55-49(51)52/h35,37-40,43,63H,4-34H2,1-3H3,(H,53,65)(H,54,66)(H,58,64)(H,59,69)(H,60,68)(H,61,67)(H,62,70)(H,71,72)(H4,51,52,55)(H2,56,57,73)/t35-,37+,38+,39+,40+,43+/m1/s1

Standard InChI Key:  LYZQOAAJRJXVBQ-MKESVXJSSA-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: 1053.43

Molecular Weight (Monoisotopic): 1052.6780

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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