NA

ID: ALA4757200

Chembl Id: CHEMBL4757200

PubChem CID: 132072612

Max Phase: Preclinical

Molecular Formula: C29H31N3O4

Molecular Weight: 485.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2C[C@@H]3OCc4ccccc4-n4c3c(c3ccccc34)CCN(C#N)C[C@@H]2CC[C@@H]1O

Standard InChI:  InChI=1S/C29H31N3O4/c1-35-29(34)27-22-14-26-28-21(12-13-31(17-30)15-18(22)10-11-25(27)33)20-7-3-5-9-24(20)32(28)23-8-4-2-6-19(23)16-36-26/h2-9,18,22,25-27,33H,10-16H2,1H3/t18-,22-,25-,26-,27+/m0/s1

Standard InChI Key:  MUDUPXUTDZLIID-YJIVHAETSA-N

Alternative Forms

1. Parent:

   

   ALA4757200

   ---

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: 485.58

Molecular Weight (Monoisotopic): 485.2315

AlogP: 4.11

#Rotatable Bonds: 1

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: 0.70

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