NA

ID: ALA4744046

Chembl Id: CHEMBL4744046

PubChem CID: 132072454

Max Phase: Preclinical

Molecular Formula: C30H31ClN6O3

Molecular Weight: 559.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O

Standard InChI:  InChI=1S/C30H31ClN6O3/c1-40-30(39)28-23-14-26(36(17-32)15-19(23)9-10-27(28)38)29-22(21-7-2-3-8-24(21)33-29)11-12-37-16-25(34-35-37)18-5-4-6-20(31)13-18/h2-8,13,16,19,23,26-28,33,38H,9-12,14-15H2,1H3/t19-,23-,26-,27-,28+/m0/s1

Standard InChI Key:  ZNXVYSTWUAFJFS-PPUVJRIJSA-N

Alternative Forms

1. Parent:

   

   ALA4744046

   ---

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: 559.07

Molecular Weight (Monoisotopic): 558.2146

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 120.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.16

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