(S)-2-acetamido-6-amino-N-dodecylhexanamide

ID: ALA5273512

Chembl Id: CHEMBL5273512

Max Phase: Preclinical

Molecular Formula: C20H41N3O2

Molecular Weight: 355.57

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(C)=O

Standard InChI:  InChI=1S/C20H41N3O2/c1-3-4-5-6-7-8-9-10-11-14-17-22-20(25)19(23-18(2)24)15-12-13-16-21/h19H,3-17,21H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

Standard InChI Key:  VQPPYGLVVXVNPW-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5273512

   ---

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

Calculated Properties

Molecular Weight: 355.57

Molecular Weight (Monoisotopic): 355.3199

AlogP: 3.66

#Rotatable Bonds: 17

Polar Surface Area: 84.22

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.24

CX Basic pKa: 10.20

CX LogP: 3.41

CX LogD: 0.80

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.08

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