ID: ALA3793037

Max Phase: Preclinical

Molecular Formula: C22H23N7O3

Molecular Weight: 433.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ncc21

Standard InChI:  InChI=1S/C22H23N7O3/c30-21(11-16-1-3-19(4-2-16)29-15-24-25-26-29)28-9-7-27(8-10-28)6-5-18-12-17-14-32-22(31)20(17)13-23-18/h1-4,12-13,15H,5-11,14H2

Standard InChI Key:  ZLCLXJUPFGUHPA-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: 433.47

Molecular Weight (Monoisotopic): 433.1862

AlogP: 0.66

#Rotatable Bonds: 6

Polar Surface Area: 106.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 6.44

CX LogP: 0.52

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.60

References

1. Walsh SP, Shahripour A, Tang H, de Jesus RK, Teumelsan N, Zhu Y, Frie J, Priest BT, Swensen AM, Alonso-Galicia M, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Zhou X, Pai LY, Hampton C, Hernandez M, Owens K, Ehrhart J, Roy S, Kaczorowski GJ, Yang L, Garcia ML, Pasternak A..  (2016)  Differentiation of ROMK potency from hERG potency in the phenacetyl piperazine series through heterocycle incorporation.,  26  (9): [PMID:27017115] [10.1016/j.bmcl.2016.03.035]

Source

Source(1):

• Scientific Literature