(S)-2-((S)-3-carboxy-5-((S)-1-carboxy-3-(5-(((S)-5-(3-guanidinopropyl)-3,6-dioxopiperazin-2-ylidene)methyl)-2-hydroxyphenoxy)propylamino)-3-hydroxy-5-oxopentanamido)succinic acid

ID: ALA4524766

PubChem CID: 155538503

Max Phase: Preclinical

Molecular Formula: C29H37N7O15

Molecular Weight: 723.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)/C(=C\c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O

Standard InChI:  InChI=1S/C29H37N7O15/c30-28(31)32-6-1-2-14-23(42)36-16(24(43)35-14)8-13-3-4-18(37)19(9-13)51-7-5-15(25(44)45)33-20(38)11-29(50,27(48)49)12-21(39)34-17(26(46)47)10-22(40)41/h3-4,8-9,14-15,17,37,50H,1-2,5-7,10-12H2,(H,33,38)(H,34,39)(H,35,43)(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,30,31,32)/b16-8+/t14-,15-,17-,29-/m0/s1

Standard InChI Key:  CVSHHZDMYAPZPV-MNSPFLJWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524766

   ---

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: 723.65

Molecular Weight (Monoisotopic): 723.2348

AlogP: -3.41

#Rotatable Bonds: 20

Polar Surface Area: 377.19

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.71

CX Basic pKa: 12.16

CX LogP: -6.42

CX LogD: -15.63

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.03

Np Likeness Score: 0.57

References

1. Huang M, Huang J, Zheng Y, Sun Q..  (2019)  Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism.,  178  [PMID:31195169] [10.1016/j.ejmech.2019.05.078]

Source

Source(1):

• Scientific Literature