ID: ALA4870292

Max Phase: Preclinical

Molecular Formula: C47H80O17

Molecular Weight: 917.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](OC)[C@H](C)C(O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C

Standard InChI:  InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45?,46+,47?/m0/s1

Standard InChI Key:  RWVUEZAROXKXRT-IEYXJDNKSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 917.14

Molecular Weight (Monoisotopic): 916.5396

AlogP: 4.32

#Rotatable Bonds: 13

Polar Surface Area: 208.75

Molecular Species: ACID

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.62

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.20

Np Likeness Score: 1.94

References

1. Bheemanaboina RRY, de Souza ML, Gonzalez ML, Mahmood SU, Eck T, Kreiss T, Aylor SO, Roth A, Lee P, Pybus BS, Colussi DJ, Childers WE, Gordon J, Siekierka JJ, Bhanot P, Rotella DP..  (2021)  Discovery of Imidazole-Based Inhibitors of Plasmodium falciparum cGMP-Dependent Protein Kinase.,  12  (12.0): [PMID:34917261] [10.1021/acsmedchemlett.1c00540]

Source

Source(1):

• Scientific Literature