(S)-2,4-dioxo-1-(2-oxo-2-((3-oxo-3-(propylamino)-2-(3-(3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)propanamido)propyl)amino)ethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA5281841

Chembl Id: CHEMBL5281841

Max Phase: Preclinical

Molecular Formula: C23H27N9O7

Molecular Weight: 541.53

Names and Identifiers

Canonical SMILES:  CCCNC(=O)[C@H](CNC(=O)Cn1cc(C(N)=O)c(=O)[nH]c1=O)NC(=O)CCc1nc(-c2cccnc2)no1

Standard InChI:  InChI=1S/C23H27N9O7/c1-2-7-26-22(37)15(10-27-17(34)12-32-11-14(19(24)35)21(36)30-23(32)38)28-16(33)5-6-18-29-20(31-39-18)13-4-3-8-25-9-13/h3-4,8-9,11,15H,2,5-7,10,12H2,1H3,(H2,24,35)(H,26,37)(H,27,34)(H,28,33)(H,30,36,38)/t15-/m0/s1

Standard InChI Key:  WGTNFHHLZQGSEM-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5281841

   ---

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: 541.53

Molecular Weight (Monoisotopic): 541.2033

AlogP: -2.16

#Rotatable Bonds: 13

Polar Surface Area: 237.06

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.96

CX Basic pKa: 3.67

CX LogP: -2.47

CX LogD: -2.48

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -1.73

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