NA

ID: ALA4758081

Chembl Id: CHEMBL4758081

PubChem CID: 132072820

Max Phase: Preclinical

Molecular Formula: C37H42N2O6

Molecular Weight: 610.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(OC)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(OC)c1

Standard InChI:  InChI=1S/C37H42N2O6/c1-42-27-10-6-8-24(18-27)21-39-31-13-5-4-12-30(31)37(36(39)41)16-17-38-22-26-14-15-32(34(35(40)44-3)29(26)20-33(37)38)45-23-25-9-7-11-28(19-25)43-2/h4-13,18-19,26,29,32-34H,14-17,20-23H2,1-3H3/t26-,29-,32-,33-,34+,37-/m0/s1

Standard InChI Key:  RZEXCDLCQDKRJL-YPENCHFCSA-N

Alternative Forms

1. Parent:

   

   ALA4758081

   ---

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

Calculated Properties

Molecular Weight: 610.75

Molecular Weight (Monoisotopic): 610.3043

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 77.54

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.69

CX LogP: 4.89

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.32

Np Likeness Score: 0.41

References

1. Paciaroni NG,Norwood VM,Ratnayake R,Luesch H,Huigens RW.  (2020)  Yohimbine as a Starting Point to Access Diverse Natural Product-Like Agents with Re-programmed Activities against Cancer-Relevant GPCR Targets.,  28  (14): [PMID:32616180] [10.1016/j.bmc.2020.115546]

Source

Source(1):

• Scientific Literature