(4S)-4-[[(2S)-2-acetamido-3-carboxy-propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-(carboxymethyl)-2,3-dioxo-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

ID: ALA4782926

PubChem CID: 101009379

Max Phase: Preclinical

Molecular Formula: C21H30N4O12

Molecular Weight: 530.49

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)/t11-,12-,13-,18-/m0/s1

Standard InChI Key:  LUOWSNAZOQEWCS-RSLFNQERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782926

   N-acetyl-Asp-Glu-Val-Asp-CHO

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: 530.49

Molecular Weight (Monoisotopic): 530.1860

AlogP: -2.82

#Rotatable Bonds: 17

Polar Surface Area: 262.44

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: -2.70

CX LogD: -12.23

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.07

Np Likeness Score: 0.37

References

1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(1):

• Scientific Literature