ID: ALA517773

Max Phase: Preclinical

Molecular Formula: C34H44N2O4

Molecular Weight: 544.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](CC3CCCCC3)CN(CCCc3ccccc3)C2)C1=O

Standard InChI:  InChI=1S/C34H44N2O4/c1-25-19-32(37)36(33(25)38)31-17-9-8-16-30(31)34(39)40-24-29-21-28(20-27-13-6-3-7-14-27)22-35(23-29)18-10-15-26-11-4-2-5-12-26/h2,4-5,8-9,11-12,16-17,25,27-29H,3,6-7,10,13-15,18-24H2,1H3/t25?,28-,29+/m0/s1

Standard InChI Key:  JMEJNSTXGQNDRT-GILCRSPOSA-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: 544.74

Molecular Weight (Monoisotopic): 544.3301

AlogP: 6.28

#Rotatable Bonds: 10

Polar Surface Area: 66.92

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.16

CX LogP: 6.83

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.04

References

1. Huang J, Orac CM, McKay S, McKay DB, Bergmeier SC..  (2008)  The synthesis of 5-substituted ring E analogs of methyllycaconitine via the Suzuki-Miyaura cross-coupling reaction.,  16  (7): [PMID:18272373] [10.1016/j.bmc.2008.01.050]

Source

Source(1):

• Scientific Literature