ID: ALA4787822

Max Phase: Preclinical

Molecular Formula: C29H23NO6

Molecular Weight: 481.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1

Standard InChI:  InChI=1S/C29H23NO6/c1-3-35-19-14-10-17(11-15-19)24-22-23(28(34)30(27(22)33)18-12-8-16(2)9-13-18)29(36-24)25(31)20-6-4-5-7-21(20)26(29)32/h4-15,22-24H,3H2,1-2H3/t22-,23-,24-/m1/s1

Standard InChI Key:  PLYVGHICJASGJY-WXFUMESZSA-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: 481.50

Molecular Weight (Monoisotopic): 481.1525

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 89.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.40

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