(S)-2-acetamido-3-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-3-oxopropyl dihydrogen phosphate

ID: ALA1784780

Chembl Id: CHEMBL1784780

PubChem CID: 53310567

Max Phase: Preclinical

Molecular Formula: C20H30N5O9P

Molecular Weight: 515.46

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C20H30N5O9P/c1-11(23-20(30)16(24-13(3)26)10-34-35(31,32)33)18(28)22-12(2)19(29)25-15(17(21)27)9-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H2,21,27)(H,22,28)(H,23,30)(H,24,26)(H,25,29)(H2,31,32,33)/t11-,12-,15-,16-/m0/s1

Standard InChI Key:  DEUUAYYUCBSPIE-APYUEPQZSA-N

Alternative Forms

1. Parent:

   

   ALA1784780

   (S)-2-acetamido-3-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-3-oxopropyl dihydrogen phosphate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.46

Molecular Weight (Monoisotopic): 515.1781

AlogP: -2.18

#Rotatable Bonds: 13

Polar Surface Area: 226.25

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.36

CX Basic pKa: ┄

CX LogP: -2.69

CX LogD: -6.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 0.09

References

1. Yuan Z, Kumar EA, Kizhake S, Natarajan A..  (2011)  Structure-activity relationship studies to probe the phosphoprotein binding site on the carboxy terminal domains of the breast cancer susceptibility gene 1.,  54  (12): [PMID:21574625] [10.1021/jm1016413]

Source

Source(1):

• Scientific Literature