ID: ALA2206259

Max Phase: Preclinical

Molecular Formula: C25H30N6O

Molecular Weight: 430.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H](CC)CO)nc21

Standard InChI:  InChI=1S/C25H30N6O/c1-3-14-31-17-27-22-23(29-25(30-24(22)31)28-21(4-2)16-32)26-15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,17,21,32H,3-4,14-16H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1

Standard InChI Key:  PTPNINOMIJBPHY-OAQYLSRUSA-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: 430.56

Molecular Weight (Monoisotopic): 430.2481

AlogP: 4.70

#Rotatable Bonds: 10

Polar Surface Area: 87.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.23

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.80

References

1. Liang M, Tarr TB, Bravo-Altamirano K, Valdomir G, Rensch G, Swanson L, DeStefino NR, Mazzarisi CM, Olszewski RA, Wilson GM, Meriney SD, Wipf P..  (2012)  Synthesis and biological evaluation of a selective N- and p/q-type calcium channel agonist.,  3  (12): [PMID:24936234] [10.1021/ml3002083]

Source

Source(1):

• Scientific Literature