ID: ALA5184124

Max Phase: Preclinical

Molecular Formula: C44H40N6O2

Molecular Weight: 684.84

Representations

Canonical SMILES:  O[C@H](c1ccc([C@@H](O)[C@@H](c2ccccn2)[C@H](Nc2ccccn2)c2ccccc2)cc1)[C@@H](c1ccccn1)[C@H](Nc1ccccn1)c1ccccc1

Standard InChI:  InChI=1S/C44H40N6O2/c51-43(39(35-19-7-11-27-45-35)41(31-15-3-1-4-16-31)49-37-21-9-13-29-47-37)33-23-25-34(26-24-33)44(52)40(36-20-8-12-28-46-36)42(32-17-5-2-6-18-32)50-38-22-10-14-30-48-38/h1-30,39-44,51-52H,(H,47,49)(H,48,50)/t39-,40-,41+,42+,43+,44+/m0/s1

Standard InChI Key:  RIWCKBWFYUCBAI-LVFDAWRISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 684.84

Molecular Weight (Monoisotopic): 684.3213

AlogP: 8.61

#Rotatable Bonds: 14

Polar Surface Area: 116.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.61

CX Basic pKa: 6.86

CX LogP: 6.98

CX LogD: 6.87

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.36

References

1. Chen S, Zhang L, Chen Y, Fu L..  (2022)  Inhibiting Sodium Taurocholate Cotransporting Polypeptide in HBV-Related Diseases: From Biological Function to Therapeutic Potential.,  65  (19.0): [PMID:36111355] [10.1021/acs.jmedchem.2c01097]

Source

Source(1):

• Scientific Literature