ID: ALA1098513

Max Phase: Preclinical

Molecular Formula: C21H25ClN6

Molecular Weight: 396.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1Cl)C3

Standard InChI:  InChI=1S/C21H25ClN6/c22-17-7-3-2-6-14(17)12-27-11-8-15-16(13-27)21(28-9-4-1-5-10-28)24-20-18(15)19(23)25-26-20/h2-3,6-7H,1,4-5,8-13H2,(H3,23,24,25,26)

Standard InChI Key:  PNCSNZUBTJYTBH-UHFFFAOYSA-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: 396.93

Molecular Weight (Monoisotopic): 396.1829

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 74.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.47

References

1. Guo C, Guzzo PR, Hadden M, Sargent BJ, Yet L, Kan Y, Palyha O, Kelly TM, Guan X, Rosko K, Gagen K, Metzger JM, Dragovic J, Lyons K, Lin LS, Nargund RP..  (2010)  Synthesis of 7-benzyl-5-(piperidin-1-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-ylamine and its analogs as bombesin receptor subtype-3 agonists.,  20  (9): [PMID:20371178] [10.1016/j.bmcl.2010.03.065]

Source

Source(1):

• Scientific Literature