ID: ALA3392928

PubChem CID: 118725303

Max Phase: Preclinical

Molecular Formula: C43H51N3O11

Molecular Weight: 785.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C

Standard InChI:  InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23+,24-,27-,35-,36+,39+,43+/m0/s1

Standard InChI Key:  NZCRJKRKKOLAOJ-ZXYFGDMBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392928

   ---

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

Calculated Properties

Molecular Weight: 785.89

Molecular Weight (Monoisotopic): 785.3524

AlogP: 6.16

#Rotatable Bonds: 2

Polar Surface Area: 198.38

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.42

CX Basic pKa: 5.88

CX LogP: 4.59

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: 1.64

References

1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning,  [10.6019/CHEMBL3392926]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)