ID: ALA2407367

Max Phase: Preclinical

Molecular Formula: C24H37N3O5

Molecular Weight: 447.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]([C@@H](O)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O)C(=O)OC

Standard InChI:  InChI=1S/C24H37N3O5/c1-7-16(4)19(24(31)32-6)25-22(29)20(21(28)17-11-9-8-10-12-17)27-14-26(5)18(23(27)30)13-15(2)3/h8-12,15-16,18-21,28H,7,13-14H2,1-6H3,(H,25,29)/t16-,18-,19-,20+,21-/m0/s1

Standard InChI Key:  CQUYQMVMOCPRIS-BWUHRYBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.58

Molecular Weight (Monoisotopic): 447.2733

AlogP: 1.94

#Rotatable Bonds: 10

Polar Surface Area: 99.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.37

CX Basic pKa: 4.74

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: 0.76

References

1. Mostardeiro MA, Ilha V, Dahmer J, Caro MS, Dalcol II, da Silva UF, Morel AF..  (2013)  Cyclopeptide alkaloids: stereochemistry and synthesis of the precursors of discarines C and D and myrianthine A.,  76  (7): [PMID:23819826] [10.1021/np400313w]

Source

Source(1):

• Scientific Literature