ID: ALA4782169

Max Phase: Preclinical

Molecular Formula: C22H34O6

Molecular Weight: 394.51

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@@]1(C)CC(=O)[C@]2(O)C3[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)C1

Standard InChI:  InChI=1S/C22H34O6/c1-7-20(5)10-14(25)22(27)15-13(24)8-9-19(3,4)16(15)17(26)18(28-12(2)23)21(22,6)11-20/h7,13,15-18,24,26-27H,1,8-11H2,2-6H3/t13-,15?,16-,17-,18-,20-,21+,22-/m0/s1

Standard InChI Key:  JTOCNQYPFWRTNZ-LHOADCHPSA-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: 394.51

Molecular Weight (Monoisotopic): 394.2355

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.35

CX Basic pKa:

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: 2.48

References

1. Xu G,Yang Y,Yang Y,Song G,Li S,Zhang J,Yang W,Wang LL,Weng Z,Zuo Z.  (2020)  The discovery, design and synthesis of potent agonists of adenylyl cyclase type 2 by virtual screening combining biological evaluation.,  191  [PMID:32105982] [10.1016/j.ejmech.2020.112115]

Source

Source(1):

• Scientific Literature