ID: ALA2165635

Max Phase: Preclinical

Molecular Formula: C38H68N10O2S2

Molecular Weight: 761.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C

Standard InChI:  InChI=1S/C38H68N10O2S2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50)

Standard InChI Key:  FHMVVEHBSVRZTG-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: 761.16

Molecular Weight (Monoisotopic): 760.4968

AlogP: 7.61

#Rotatable Bonds: 29

Polar Surface Area: 212.78

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 4

CX Acidic pKa:

CX Basic pKa: 9.01

CX LogP: 7.68

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.03

Np Likeness Score: -0.45

References

1. Birnkammer T, Spickenreither A, Brunskole I, Lopuch M, Kagermeier N, Bernhardt G, Dove S, Seifert R, Elz S, Buschauer A..  (2012)  The bivalent ligand approach leads to highly potent and selective acylguanidine-type histamine H₂ receptor agonists.,  55  (3): [PMID:22216892] [10.1021/jm201128q]

Source

Source(1):

• Scientific Literature