(4bR,8aR,9R)-11-(4-(isopropylamino)phenyl)-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epiminoethano)phenanthren-3-ol

ID: ALA5190499

Chembl Id: CHEMBL5190499

PubChem CID: 168281547

Max Phase: Preclinical

Molecular Formula: C25H32N2O

Molecular Weight: 376.54

Names and Identifiers

Canonical SMILES:  CC(C)Nc1ccc(N2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1

Standard InChI:  InChI=1S/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3/t22-,24+,25+/m0/s1

Standard InChI Key:  HZJVZLKFQUPMIS-ICDZXHCJSA-N

Alternative Forms

1. Parent:

   

   ALA5190499

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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

Calculated Properties

Molecular Weight: 376.54

Molecular Weight (Monoisotopic): 376.2515

AlogP: 5.48

#Rotatable Bonds: 3

Polar Surface Area: 35.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.26

CX Basic pKa: 7.28

CX LogP: 5.49

CX LogD: 5.24

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: 0.46

References

1. Zhang Y, Liang X, Bao X, Xiao W, Chen G..  (2022)  Toll-like receptor 4 (TLR4) inhibitors: Current research and prospective.,  235  [PMID:35307617] [10.1016/j.ejmech.2022.114291]

Source

Source(1):

• Scientific Literature