ID: ALA1254771

Max Phase: Phase

Molecular Formula: C25H34N4O5S

Molecular Weight: 502.64

Molecule Type: Small molecule

Representations

Synonyms (7): Fov2304 | Fov2304 free base | Lf 22-0542 | Lf-22-0542 | Safotibant phosphate | FOV-2304 | LF22-0542
Synonyms from Alternative Forms(7):

Canonical SMILES:  COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1

Standard InChI:  InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)

Standard InChI Key:  AMTQCENHQIDBHQ-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 502.64

Molecular Weight (Monoisotopic): 502.2250

AlogP: 1.96

#Rotatable Bonds: 11

Polar Surface Area: 100.54

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 1.94

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.36

References

1. Huang H, Player MR..  (2010)  Bradykinin B1 receptor antagonists as potential therapeutic agents for pain.,  53  (15): [PMID:20369879] [10.1021/jm1000776]

2. Barth M, Bondoux M, Luccarini JM, Peyrou V, Dodey P, Pruneau D, Massardier C, Paquet JL..  (2012)  From bradykinin B2 receptor antagonists to orally active and selective bradykinin B1 receptor antagonists.,  55  (6): [PMID:22369198] [10.1021/jm2016057]

3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

4. Unpublished dataset, 

Source

Source(3):

• Scientific Literature
• Clinical Candidates
• AstraZeneca Deposited Data