NA

ID: ALA4780505

Chembl Id: CHEMBL4780505

PubChem CID: 132072838

Max Phase: Preclinical

Molecular Formula: C29H32BrN3O4

Molecular Weight: 566.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2C[C@@H](OCc3ccc(Br)cc3)c3[nH]c4ccccc4c3CCN(C#N)C[C@@H]2CC[C@@H]1O

Standard InChI:  InChI=1S/C29H32BrN3O4/c1-36-29(35)27-23-14-26(37-16-18-6-9-20(30)10-7-18)28-22(21-4-2-3-5-24(21)32-28)12-13-33(17-31)15-19(23)8-11-25(27)34/h2-7,9-10,19,23,25-27,32,34H,8,11-16H2,1H3/t19-,23-,25-,26+,27+/m0/s1

Standard InChI Key:  PORCWYGYBFXAHK-JWRODKNGSA-N

Alternative Forms

1. Parent:

   

   ALA4780505

   ---

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: 566.50

Molecular Weight (Monoisotopic): 565.1576

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 98.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: 0.58

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