ID: ALA4171776

Max Phase: Preclinical

Molecular Formula: C30H38N4O6

Molecular Weight: 550.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2cc([N+](=O)[O-])ccc2O)nn1

Standard InChI:  InChI=1S/C30H38N4O6/c1-20-6-11-27-29(2,3)12-5-13-30(27,4)25(20)9-7-21(18-35)14-28(37)40-19-23-17-33(32-31-23)16-22-15-24(34(38)39)8-10-26(22)36/h7-8,10,15,17-18,25,27,36H,1,5-6,9,11-14,16,19H2,2-4H3/b21-7+/t25?,27-,30+/m0/s1

Standard InChI Key:  AYNKMHYSDIGBOM-ZKTFIQPISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.66

Molecular Weight (Monoisotopic): 550.2791

AlogP: 5.69

#Rotatable Bonds: 10

Polar Surface Area: 137.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: 5.51

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: 0.79

References

1. Jalaja R, Leela SG, Valmiki PK, Salfeena CTF, Ashitha KT, Krishna Rao VRD, Nair MS, Gopalan RK, Somappa SB..  (2018)  Discovery of Natural Product Derived Labdane Appended Triazoles as Potent Pancreatic Lipase Inhibitors.,  9  (7): [PMID:30034597] [10.1021/acsmedchemlett.8b00109]

Source

Source(1):

• Scientific Literature