ID: ALA4781262

Max Phase: Preclinical

Molecular Formula: C27H17BrClNO5

Molecular Weight: 550.79

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc([C@H]2OC3(C(=O)c4cccc(Br)c4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1

Standard InChI:  InChI=1S/C27H17BrClNO5/c1-13-9-11-14(12-10-13)22-20-21(26(34)30(25(20)33)18-8-3-2-7-17(18)29)27(35-22)23(31)15-5-4-6-16(28)19(15)24(27)32/h2-12,20-22H,1H3/t20-,21-,22-,27?/m1/s1

Standard InChI Key:  XLIWGJTYYVZAHQ-LPOKKUQKSA-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: 550.79

Molecular Weight (Monoisotopic): 548.9979

AlogP: 5.11

#Rotatable Bonds: 2

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.33

CX Basic pKa:

CX LogP: 5.33

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.29

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