ID: ALA4281320

Max Phase: Preclinical

Molecular Formula: C34H33N5O6S

Molecular Weight: 639.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21

Standard InChI:  InChI=1S/C34H33N5O6S/c1-4-45-32-12-8-27(44-3)22-30(32)34(38-19-17-37(18-20-38)25-13-15-36-16-14-25)29-21-24(23-35)5-11-31(29)39(33(34)40)46(41,42)28-9-6-26(43-2)7-10-28/h5-16,21-22H,4,17-20H2,1-3H3

Standard InChI Key:  QUEWVHPSFLKKQU-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: 639.73

Molecular Weight (Monoisotopic): 639.2152

AlogP: 4.17

#Rotatable Bonds: 9

Polar Surface Area: 125.30

Molecular Species: BASE

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 4.23

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: -1.00

References

1. Geneste H, Bhowmik S, van Gaalen MM, Hornberger W, Hutchins CW, Netz A, Oost T, Unger L..  (2018)  Novel, potent, selective and brain penetrant vasopressin 1b receptor antagonists.,  28  (19): [PMID:30098866] [10.1016/j.bmcl.2018.07.043]

Source

Source(1):

• Scientific Literature