4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)phthalic acid trifluoroacetic acid salt

ID: ALA4518521

Chembl Id: CHEMBL4518521

PubChem CID: 155541429

Max Phase: Preclinical

Molecular Formula: C28H33F3N4O10

Molecular Weight: 528.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H32N4O8.C2HF3O2/c1-3-5-6-8-18(22(4-2)30(38)15-31)23(32)27-14-28-24(33)21-10-7-9-20(29-21)16-11-12-17(25(34)35)19(13-16)26(36)37;3-2(4,5)1(6)7/h7,9-13,15,18,22,38H,3-6,8,14H2,1-2H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37);(H,6,7)/t18-,22-;/m1./s1

Standard InChI Key:  YKGZPAJFRUHGBI-TVNLMDKXSA-N

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: 528.56

Molecular Weight (Monoisotopic): 528.2220

AlogP: 2.77

#Rotatable Bonds: 15

Polar Surface Area: 186.23

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.81

CX Basic pKa: 2.08

CX LogP: 2.91

CX LogD: -2.54

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: -0.16

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data