4-((S)-2-acetamido-3-(1-((S)-4-amino-1-(benzylamino)-1,4-dioxobutan-2-ylcarbamoyl)cyclohexylamino)-3-oxopropyl)phenyl dihydrogen phosphate

ID: ALA4748676

Chembl Id: CHEMBL4748676

PubChem CID: 162650002

Max Phase: Preclinical

Molecular Formula: C29H38N5O9P

Molecular Weight: 631.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCc2ccccc2)CCCCC1

Standard InChI:  InChI=1S/C29H38N5O9P/c1-19(35)32-23(16-20-10-12-22(13-11-20)43-44(40,41)42)27(38)34-29(14-6-3-7-15-29)28(39)33-24(17-25(30)36)26(37)31-18-21-8-4-2-5-9-21/h2,4-5,8-13,23-24H,3,6-7,14-18H2,1H3,(H2,30,36)(H,31,37)(H,32,35)(H,33,39)(H,34,38)(H2,40,41,42)/t23-,24-/m0/s1

Standard InChI Key:  FALVCURPZUVNBJ-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA4748676

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 631.62

Molecular Weight (Monoisotopic): 631.2407

AlogP: 0.70

#Rotatable Bonds: 14

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: 1.79

CX Basic pKa: 1.79

CX LogP: 0.02

CX LogD: -3.09

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.19

References

1. Cramer DL,Cheng B,Tian J,Clements JH,Wypych RM,Martin SF.  (2020)  Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.,  208  [PMID:32916312] [10.1016/j.ejmech.2020.112771]

Source

Source(1):

• Scientific Literature