ID: ALA4082099

Max Phase: Preclinical

Molecular Formula: C48H74O15

Molecular Weight: 891.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4(O)[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C48H74O15/c1-11-25(2)42-28(5)17-18-46(63-42)23-34-20-33(62-46)16-15-27(4)41(60-39-22-37(55-10)43(31(8)58-39)61-38-21-36(54-9)40(49)30(7)57-38)26(3)13-12-14-32-24-56-48(53)44(50)29(6)19-35(45(51)59-34)47(32,48)52/h12-15,19,25-26,28,30-31,33-44,49-50,52-53H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,46+,47+,48+/m0/s1

Standard InChI Key:  CCNVFFXHYWBOGH-XLEFBCLLSA-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: 891.11

Molecular Weight (Monoisotopic): 890.5028

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 190.29

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.63

Aromatic Rings: 0

Heavy Atoms: 63

QED Weighted: 0.19

Np Likeness Score: 2.26

References

1. Gucchait A, Joardar N, Parida PK, Roy P, Mukherjee N, Dutta A, Yesuvadian R, SinhaBabu SP, Jana K, Misra AK..  (2018)  Development of novel anti-filarial agents using carbamo(dithioperoxo)thioate derivatives.,  143  [PMID:29207343] [10.1016/j.ejmech.2017.11.047]

2. da Silva-Júnior EF, Leoncini GO, Rodrigues ÉES, Aquino TM, Araújo-Júnior JX..  (2017)  The medicinal chemistry of Chikungunya virus.,  25  (16): [PMID:28689975] [10.1016/j.bmc.2017.06.049]

3. Vairoletti F, Medeiros A, Fontán P, Meléndrez J, Tabárez C, Salinas G, Franco J, Comini MA, Saldaña J, Jancik V, Mahler G, Saiz C..  (2019)  Synthesis of bicyclic 1,4-thiazepines as novel anti-Trypanosoma brucei brucei agents.,  10  (8): [PMID:31673311] [10.1039/C9MD00064J]

Source

Source(1):

• Scientific Literature