ID: ALA4646364

Max Phase: Preclinical

Molecular Formula: C30H40N4O5

Molecular Weight: 536.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C2C=C(C(C)NC(=O)N=[N+]=[N-])CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12

Standard InChI:  InChI=1S/C30H40N4O5/c1-13-18-11-16(15(3)32-26(36)33-34-31)7-9-27(4,37)22(18)20-19-12-29(6)30(21(13)20)23(19)28(5,39-29)10-8-17-14(2)25(35)38-24(17)30/h11,14-15,17,19-24,37H,7-10,12H2,1-6H3,(H,32,36)/t14-,15?,17-,19-,20-,21-,22-,23-,24-,27-,28-,29?,30?/m0/s1

Standard InChI Key:  XJCYRCQXFHBRPT-UASVELHZSA-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: 536.67

Molecular Weight (Monoisotopic): 536.2999

AlogP: 5.20

#Rotatable Bonds: 2

Polar Surface Area: 133.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.85

CX Basic pKa:

CX LogP: 2.29

CX LogD: 2.17

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 2.38

References

1. Talmon M, Bosso L, Quaregna M, Lopatriello A, Rossi S, Gavioli D, Marotta P, Caprioglio D, Boldorini R, Miggiano R, Fresu LG, Pollastro F..  (2020)  Anti-inflammatory Activity of Absinthin and Derivatives in Human Bronchoepithelial Cells.,  83  (6): [PMID:32496797] [10.1021/acs.jnatprod.9b00685]

Source

Source(1):

• Scientific Literature