ID: ALA3799417

Max Phase: Preclinical

Molecular Formula: C23H25ClN6O4

Molecular Weight: 484.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccnc3)C3CC3)c2=O)cc1C

Standard InChI:  InChI=1S/C23H25ClN6O4/c1-13-9-17(14(2)26-21(13)33-3)28-20-22(31)30(11-19(24)29-20)18(15-6-7-15)12-34-23(32)27-16-5-4-8-25-10-16/h4-5,8-11,15,18H,6-7,12H2,1-3H3,(H,27,32)(H,28,29)/t18-/m1/s1

Standard InChI Key:  NQEBKHGKHQKYLO-GOSISDBHSA-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: 484.94

Molecular Weight (Monoisotopic): 484.1626

AlogP: 4.26

#Rotatable Bonds: 8

Polar Surface Area: 120.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 4.29

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.11

References

1. Ahuja VT, Hartz RA, Molski TF, Mattson GK, Lentz KA, Grace JE, Lodge NJ, Bronson JJ, Macor JE..  (2016)  Synthesis and evaluation of carbamate and aryl ether substituted pyrazinones as corticotropin releasing factor-1 (CRF₁) receptor antagonists.,  26  (9): [PMID:27020524] [10.1016/j.bmcl.2016.03.067]

Source

Source(1):

• Scientific Literature