NA

ID: ALA4787144

Chembl Id: CHEMBL4787144

PubChem CID: 9916153

Max Phase: Preclinical

Molecular Formula: C34H54O7

Molecular Weight: 574.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1[C@@H]2C[C@@H]3[C@H](C(C)C)[C@@H](OC(=O)CC(C)(O)CC(C)CC)C[C@@]3(C)C[C@H]2/C(C)=C\C[C@@H]2[C@@H](C)OC(=O)[C@H](O)[C@]12O

Standard InChI:  InChI=1S/C34H54O7/c1-10-19(4)14-33(9,38)17-28(35)41-27-16-32(8)15-24-20(5)11-12-25-22(7)40-31(37)30(36)34(25,39)21(6)23(24)13-26(32)29(27)18(2)3/h11,18-19,22-27,29-30,36,38-39H,6,10,12-17H2,1-5,7-9H3/b20-11-/t19?,22-,23+,24+,25-,26-,27+,29+,30+,32-,33?,34+/m1/s1

Standard InChI Key:  WYHGVXYOQWYOQA-WHRQVDIESA-N

Alternative Forms

1. Parent:

   

   ALA4787144

   (1R,4R,4aR,6Z,7aR,8aR,10S,11S,11aR,12aR,13aR)-1,13a-dihydroxy-11-isopropyl-4,7,8a-trimethyl-13-methylene-2-oxo-1,2,4,4a,5,7a,8,8a,9,10,11,11a,12,12a,13,13a-hexadecahydroindeno[5',6':4,5]cycloocta[1,2-c]pyran-10-yl 3-hydroxy-3,5-dimethylheptanoate

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

Calculated Properties

Molecular Weight: 574.80

Molecular Weight (Monoisotopic): 574.3870

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.49

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 2.20

References

1. Liu W,Yuan L,Wang S.  (2020)  Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall.,  63  (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748]

Source

Source(1):

• Scientific Literature