ID: ALA4742719

Max Phase: Preclinical

Molecular Formula: C48H60N2O6

Molecular Weight: 761.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2C/C1=N/OC(=O)c1ccc(C(=O)O/N=C2/C[C@H]3C(C)(C)CCC[C@]3(C)C(CCc3ccoc3)=C2C)cc1

Standard InChI:  InChI=1S/C48H60N2O6/c1-31-37(17-11-33-19-25-53-29-33)47(7)23-9-21-45(3,4)41(47)27-39(31)49-55-43(51)35-13-15-36(16-14-35)44(52)56-50-40-28-42-46(5,6)22-10-24-48(42,8)38(32(40)2)18-12-34-20-26-54-30-34/h13-16,19-20,25-26,29-30,41-42H,9-12,17-18,21-24,27-28H2,1-8H3/b49-39-,50-40-/t41-,42-,47+,48+/m0/s1

Standard InChI Key:  CTMUMEQHSGMHFO-BLBAOWACSA-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: 761.02

Molecular Weight (Monoisotopic): 760.4451

AlogP: 12.27

#Rotatable Bonds: 10

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 12.79

CX LogD: 12.79

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.15

Np Likeness Score: 0.73

References

1. González-Cofrade L,Oramas-Royo S,Cuadrado I,Amesty Á,Hortelano S,Estevez-Braun A,de Las Heras B.  (2020)  Dehydrohispanolone Derivatives Attenuate the Inflammatory Response through the Modulation of Inflammasome Activation.,  83  (7.0): [PMID:32584575] [10.1021/acs.jnatprod.0c00200]

Source

Source(1):

• Scientific Literature