PO3 2-Val-Asn-O-3K

ID: ALA25553

PubChem CID: 49796012

Max Phase: Preclinical

Molecular Formula: C27H63N6O7P

Molecular Weight: 311.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NP(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC

Standard InChI:  InChI=1S/C9H18N3O7P.3C6H15N/c1-4(2)7(12-20(17,18)19)8(14)11-5(9(15)16)3-6(10)13;3*1-4-7(5-2)6-3/h4-5,7H,3H2,1-2H3,(H2,10,13)(H,11,14)(H,15,16)(H3,12,17,18,19);3*4-6H2,1-3H3/t5-,7-;;;/m0.../s1

Standard InChI Key:  NEEDULBEIYCNJB-OLZQEURNSA-N

Molfile:  

     RDKit          2D

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 41 37  1  0
M  END

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

Calculated Properties

Molecular Weight: 311.23

Molecular Weight (Monoisotopic): 311.0882

AlogP: -1.86

#Rotatable Bonds: 8

Polar Surface Area: 179.05

Molecular Species: ACID

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.81

CX Basic pKa: ┄

CX LogP: -2.42

CX LogD: -8.91

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.28

Np Likeness Score: 0.50

References

1. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K.  (1994)  Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon,  4  (10): [10.1016/S0960-894X(01)80341-3]

Source

Source(1):

• Scientific Literature