ID: ALA5172069

Max Phase: Preclinical

Molecular Formula: C26H30O4

Molecular Weight: 406.52

Representations

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc3c(cc21)CCC1(CCc2cc(C(=O)O)ccc2O1)O3

Standard InChI:  InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)

Standard InChI Key:  BWUCHLRCLVDMCC-UHFFFAOYSA-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: 406.52

Molecular Weight (Monoisotopic): 406.2144

AlogP: 5.78

#Rotatable Bonds: 1

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.32

CX Basic pKa:

CX LogP: 6.82

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: 0.46

References

1. Hiesinger K, Dar'in D, Proschak E, Krasavin M..  (2021)  Spirocyclic Scaffolds in Medicinal Chemistry.,  64  (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473]

2. Hiesinger K, Dar'in D, Proschak E, Krasavin M..  (2021)  Spirocyclic Scaffolds in Medicinal Chemistry.,  64  (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473]

3. Hiesinger K, Dar'in D, Proschak E, Krasavin M..  (2021)  Spirocyclic Scaffolds in Medicinal Chemistry.,  64  (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473]

Source

Source(1):

• Scientific Literature