ID: ALA4862632

Max Phase: Preclinical

Molecular Formula: C30H26N2O8

Molecular Weight: 542.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1

Standard InChI:  InChI=1S/C30H26N2O8/c1-16-26(10-8-21-22(13-28(35)40-29(16)21)17-3-6-20(38-2)7-4-17)39-15-27(34)32-25(30(36)37)11-18-14-31-24-9-5-19(33)12-23(18)24/h3-10,12-14,25,31,33H,11,15H2,1-2H3,(H,32,34)(H,36,37)/t25-/m0/s1

Standard InChI Key:  CFRMMCCRNKCUIX-VWLOTQADSA-N

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

Properties

Molecular Weight: 542.54

Molecular Weight (Monoisotopic): 542.1689

AlogP: 4.15

#Rotatable Bonds: 9

Polar Surface Area: 151.09

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa:

CX LogP: 3.81

CX LogD: 0.41

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.11

References

1. Lv N, Kong Q, Zhang H, Li J..  (2021)  Discovery of novel Staphylococcus aureus penicillin binding protein 2a inhibitors by multistep virtual screening and biological evaluation.,  41  [PMID:33811991] [10.1016/j.bmcl.2021.128001]

Source

Source(1):

• Scientific Literature