ID: ALA3409534

Max Phase: Preclinical

Molecular Formula: C16H22Li2N3O7P

Molecular Weight: 401.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]

Standard InChI:  InChI=1S/C16H24N3O7P.2Li/c1-3-13(15(21)22)18-14(20)11(2)19-27(24,25)10-17-16(23)26-9-12-7-5-4-6-8-12;;/h4-8,11,13H,3,9-10H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H2,19,24,25);;/q;2*+1/p-2/t11-,13-;;/m0../s1

Standard InChI Key:  PZICBAWVFGJHPK-JBUFHSOLSA-L

Molecule Features

Natural Product: No

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: 401.36

Molecular Weight (Monoisotopic): 401.1352

AlogP: 1.01

#Rotatable Bonds: 10

Polar Surface Area: 154.06

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa:

CX LogP: 0.43

CX LogD: -5.01

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.13

References

1. Nasief NN, Hangauer D..  (2015)  Additivity or cooperativity: which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?,  90  [PMID:25559080] [10.1016/j.ejmech.2014.11.056]

Source

Source(1):

• Scientific Literature