1-((S)-5-((S)-2-((S)-2-aminopropanamido)-5-guanidinopentanamido)-6-(((S)-1-(((1S,2R)-1-carboxy-2-hydroxypropyl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-6-oxohexyl)-1H-1,2,3-triazole-4-carboxylic acid

ID: ALA5191740

PubChem CID: 168288673

Max Phase: Preclinical

Molecular Formula: C25H43N11O10

Molecular Weight: 657.69

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCn1cc(C(=O)O)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C25H43N11O10/c1-12(26)19(39)30-15(7-5-8-29-25(27)28)20(40)31-14(6-3-4-9-36-10-16(23(43)44)34-35-36)21(41)32-17(11-37)22(42)33-18(13(2)38)24(45)46/h10,12-15,17-18,37-38H,3-9,11,26H2,1-2H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)(H,43,44)(H,45,46)(H4,27,28,29)/t12-,13+,14-,15-,17-,18-/m0/s1

Standard InChI Key:  YCNXCIMCIREETH-VURCRSAKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5191740

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 657.69

Molecular Weight (Monoisotopic): 657.3194

AlogP: -4.85

#Rotatable Bonds: 21

Polar Surface Area: 350.09

Molecular Species: ZWITTERION

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.91

CX Basic pKa: 11.89

CX LogP: -8.67

CX LogD: -8.74

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.03

Np Likeness Score: -0.21

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature