ID: ALA4853589

Max Phase: Preclinical

Molecular Formula: C24H32O7

Molecular Weight: 432.51

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1

Standard InChI:  InChI=1S/C24H32O7/c1-21-8-5-17-18(6-9-22(29)12-15(25)4-10-23(17,22)20(27)28)24(21,30)11-7-16(21)14-2-3-19(26)31-13-14/h2-3,13,15-18,25,29-30H,4-12H2,1H3,(H,27,28)/t15-,16+,17-,18+,21+,22-,23+,24-/m0/s1

Standard InChI Key:  LGVVDJZGLCVYTA-IFUCZAKDSA-N

Molecule Features

Natural Product: No

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: 432.51

Molecular Weight (Monoisotopic): 432.2148

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 128.20

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa: 0.30

CX LogP: 1.24

CX LogD: -1.73

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: 2.65

References

1. Zhou SW, Quan JY, Li ZW, Ye G, Shang Z, Chen ZP, Wang L, Li XY, Zhang XQ, Li J, Liu JS, Tian HY..  (2021)  Bufadienolides from the Eggs of the Toad Bufo bufo gargarizans and Their Antimelanoma Activities.,  84  (5.0): [PMID:33882233] [10.1021/acs.jnatprod.0c00840]

Source

Source(1):

• Scientific Literature