ID: ALA3104963

Max Phase: Preclinical

Molecular Formula: C11H24N4O3

Molecular Weight: 260.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](O)C[C@H](N)CN)C(N)=O

Standard InChI:  InChI=1S/C11H24N4O3/c1-6(2)3-8(10(14)17)15-11(18)9(16)4-7(13)5-12/h6-9,16H,3-5,12-13H2,1-2H3,(H2,14,17)(H,15,18)/t7-,8-,9-/m0/s1

Standard InChI Key:  VTJRQLJOIUWHBZ-CIUDSAMLSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 260.34

Molecular Weight (Monoisotopic): 260.1848

AlogP: -1.96

#Rotatable Bonds: 8

Polar Surface Area: 144.46

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.53

CX Basic pKa: 9.25

CX LogP: -2.39

CX LogD: -4.27

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.34

Np Likeness Score: 0.85

References

1. Jaivel N, Uvarani C, Rajesh R, Velmurugan D, Marimuthu P..  (2014)  Natural occurrence of organofluorine and other constituents from Streptomyces sp. TC1.,  77  (1): [PMID:24387661] [10.1021/np400360h]

Source

Source(1):

• Scientific Literature