ID: ALA4460867

Max Phase: Preclinical

Molecular Formula: C20H33N5O7S2

Molecular Weight: 519.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C20H33N5O7S2/c1-11(26)22-12(5-6-16(27)28)18(30)23-13(7-9-34-2)20(32)25-8-3-4-15(25)19(31)24-14(10-33)17(21)29/h12-15,33H,3-10H2,1-2H3,(H2,21,29)(H,22,26)(H,23,30)(H,24,31)(H,27,28)/t12-,13-,14-,15-/m0/s1

Standard InChI Key:  RJVKPOLLIYWBEM-AJNGGQMLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 519.65

Molecular Weight (Monoisotopic): 519.1821

AlogP: -1.52

#Rotatable Bonds: 14

Polar Surface Area: 188.00

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.03

CX Basic pKa:

CX LogP: -2.56

CX LogD: -5.70

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -0.35

References

1. Trifonov L, Nudelman V, Zhenin M, Matsree E, Afri M, Schmerling B, Cohen G, Jozwiak K, Weitman M, Korshin E, Senderowitz H, Shainberg A, Hochhauser E, Gruzman A..  (2018)  Structurally Simple, Readily Available Peptidomimetic 1-Benzyl-5-methyl-4-( n-octylamino)pyrimidin-2(1 H)-one Exhibited Efficient Cardioprotection in a Myocardial Ischemia (MI) Mouse Model.,  61  (24): [PMID:30507195] [10.1021/acs.jmedchem.8b01471]

Source

Source(1):

• Scientific Literature