NA

ID: ALA4756430

Chembl Id: CHEMBL4756430

PubChem CID: 132072772

Max Phase: Preclinical

Molecular Formula: C26H30N4O5

Molecular Weight: 478.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3cncc(OC)n3)c3ccccc34)C[C@@H]2CC[C@@H]1O

Standard InChI:  InChI=1S/C26H30N4O5/c1-34-22-13-27-12-21(28-22)30-18-6-4-3-5-17(18)26(25(30)33)9-10-29-14-15-7-8-19(31)23(24(32)35-2)16(15)11-20(26)29/h3-6,12-13,15-16,19-20,23,31H,7-11,14H2,1-2H3/t15-,16-,19-,20-,23+,26-/m0/s1

Standard InChI Key:  VAYMHKVKBAFQNT-IIKGDYKCSA-N

Alternative Forms

1. Parent:

   

   ALA4756430

   ---

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: 478.55

Molecular Weight (Monoisotopic): 478.2216

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 105.09

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.36

CX LogP: 1.37

CX LogD: -1.48

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.67

Np Likeness Score: 0.72

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