ID: ALA1915669

Max Phase: Preclinical

Molecular Formula: C27H24N2O5

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21

Standard InChI:  InChI=1S/C27H24N2O5/c1-28-16-21(34-25-8-3-2-6-24(25)28)17-33-20-11-9-18(10-12-20)27(32)29-14-13-22-19(15-26(30)31)5-4-7-23(22)29/h2-14,21H,15-17H2,1H3,(H,30,31)/t21-/m0/s1

Standard InChI Key:  BTHUBRJFQVQARS-NRFANRHFSA-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: 456.50

Molecular Weight (Monoisotopic): 456.1685

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 81.00

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.84

CX Basic pKa: 1.55

CX LogP: 4.37

CX LogD: 1.12

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.62

References

1. Iwahashi M, Naganawa A, Kinoshita A, Shimabukuro A, Nishiyama T, Ogawa S, Matsunaga Y, Tsukamoto K, Okada Y, Matsumoto R, Nambu F, Oumi R, Odagaki Y, Katagi J, Yano K, Tani K, Nakai H, Toda M..  (2011)  Discovery of new orally active prostaglandin D2 receptor antagonists.,  19  (22): [PMID:21982795] [10.1016/j.bmc.2011.08.065]

Source

Source(1):

• Scientific Literature