ID: ALA5273834

Max Phase: Preclinical

Molecular Formula: C23H24N4O2

Molecular Weight: 388.47

Representations

Canonical SMILES:  C[C@@H]1N[C@H](C(=O)Nc2ccccc2C2=N[C@@H](C)CO2)Cc2c1[nH]c1ccccc21

Standard InChI:  InChI=1S/C23H24N4O2/c1-13-12-29-23(24-13)16-8-4-6-10-19(16)27-22(28)20-11-17-15-7-3-5-9-18(15)26-21(17)14(2)25-20/h3-10,13-14,20,25-26H,11-12H2,1-2H3,(H,27,28)/t13-,14-,20-/m0/s1

Standard InChI Key:  DOBSWJRFOCEYCK-YRVVQQKDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.47

Molecular Weight (Monoisotopic): 388.1899

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 7.57

CX LogP: 4.03

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 0.07

References

1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X..  (2021)  A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective.,  225  [PMID:34479038] [10.1016/j.ejmech.2021.113815]

Source

Source(1):

• Scientific Literature