(S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-oxopropyl dihydrogen phosphate

ID: ALA1784777

Chembl Id: CHEMBL1784777

PubChem CID: 53310424

Max Phase: Preclinical

Molecular Formula: C25H38N5O9P

Molecular Weight: 583.58

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C25H38N5O9P/c1-15(2)12-19(23(33)28-18(22(26)32)13-17-8-5-4-6-9-17)29-24(34)21-10-7-11-30(21)25(35)20(27-16(3)31)14-39-40(36,37)38/h4-6,8-9,15,18-21H,7,10-14H2,1-3H3,(H2,26,32)(H,27,31)(H,28,33)(H,29,34)(H2,36,37,38)/t18-,19-,20-,21-/m0/s1

Standard InChI Key:  IQWJFSGEHQESEA-TUFLPTIASA-N

Alternative Forms

1. Parent:

   

   ALA1784777

   (S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-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: 583.58

Molecular Weight (Monoisotopic): 583.2407

AlogP: -0.66

#Rotatable Bonds: 14

Polar Surface Area: 217.46

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.36

CX Basic pKa: ┄

CX LogP: -1.16

CX LogD: -4.57

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.08

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