ID: ALA4875601

Max Phase: Preclinical

Molecular Formula: C42H61NO7

Molecular Weight: 691.95

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCCCCCCCCC(=O)OCc1cc(OC)c(OC(=O)CCCCCCCCC=C)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C

Standard InChI:  InChI=1S/C42H61NO7/c1-6-8-10-12-14-16-18-20-22-38(45)49-30-31-26-37(48-5)41(50-39(46)23-21-19-17-15-13-11-9-7-2)40-32(31)27-34-33-28-36(47-4)35(44)29-42(33,40)24-25-43(34)3/h6-7,26,28,33-34H,1-2,8-25,27,29-30H2,3-5H3/t33-,34+,42-/m1/s1

Standard InChI Key:  IICABXPJVFUBSN-LAWLVMQPSA-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: 691.95

Molecular Weight (Monoisotopic): 691.4448

AlogP: 8.87

#Rotatable Bonds: 23

Polar Surface Area: 91.37

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: 8.10

CX LogP: 9.09

CX LogD: 8.31

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 1.10

References

1. Zhang Z, Wang H, Yuan J, Li X, Fang N, Lin M, Hou Q, Ji T..  (2021)  Design, synthesis, and pharmacological evaluation of sinomenine derivatives on rings A and C: Novel compounds screening for aplastic anemia targeting on cytotoxic T lymphocyte.,  225  [PMID:34450495] [10.1016/j.ejmech.2021.113791]

Source

Source(1):

• Scientific Literature