ID: ALA5272062

Max Phase: Preclinical

Molecular Formula: C16H17N5O2

Molecular Weight: 311.35

Representations

Canonical SMILES:  O=C(N[C@H]1CCNC1=O)c1cnc2nc(N3CCC3)ccc2c1

Standard InChI:  InChI=1S/C16H17N5O2/c22-15(19-12-4-5-17-16(12)23)11-8-10-2-3-13(21-6-1-7-21)20-14(10)18-9-11/h2-3,8-9,12H,1,4-7H2,(H,17,23)(H,19,22)/t12-/m0/s1

Standard InChI Key:  HDYCPVXELQLTJY-LBPRGKRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 311.35

Molecular Weight (Monoisotopic): 311.1382

AlogP: 0.46

#Rotatable Bonds: 3

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.37

CX Basic pKa: 1.68

CX LogP: -0.10

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.32

References

1. Cadilla R, Deaton DN, Do Y, Elkins PA, Ennulat D, Guss JH, Holt J, Jeune MR, King AG, Klapwijk JC, Kramer HF, Kramer NJ, Laffan SB, Masuria PI, McDougal AV, Mortenson PN, Musetti C, Peckham GE, Pietrak BL, Poole C, Price DJ, Rendina AR, Sati G, Saxty G, Shearer BG, Shewchuk LM, Sneddon HF, Stewart EL, Stuart JD, Thomas DN, Thomson SA, Ward P, Wilson JW, Xu T, Youngman MA..  (2020)  The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.,  28  (23): [PMID:33059303] [10.1016/j.bmc.2020.115791]

Source

Source(1):

• Scientific Literature