ID: ALA4213473

Max Phase: Preclinical

Molecular Formula: C55H91N5O15

Molecular Weight: 1062.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C55H91N5O15/c1-13-42-55(10,68)48(64)34(4)45(62)32(2)28-53(8,67)50(35(5)47(36(6)51(66)73-42)74-44-29-54(9,70-12)49(65)37(7)72-44)75-52-46(63)41(27-33(3)71-52)59(11)30-38-22-24-39(25-23-38)40-31-60(58-56-40)26-20-18-16-14-15-17-19-21-43(61)57-69/h22-25,31-37,41-42,44,46-50,52,63-65,67-69H,13-21,26-30H2,1-12H3,(H,57,61)/t32-,33-,34+,35+,36-,37+,41+,42-,44+,46-,47+,48-,49+,50-,52+,53-,54-,55-/m1/s1

Standard InChI Key:  JRGIPAXSDZGUBN-IPBZGWQPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1062.35

Molecular Weight (Monoisotopic): 1061.6512

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Hailu GS, Robaa D, Forgione M, Sippl W, Rotili D, Mai A..  (2017)  Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.,  60  (12): [PMID:28241112] [10.1021/acs.jmedchem.6b01595]

Source

Source(1):

• Scientific Literature