5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-((R)-2,4-dimethyl-3-oxopiperazin-1-yl)-3-(2-methoxypyridin-3-yl)indolin-2-one

ID: ALA4287250

PubChem CID: 145991140

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O7S

Molecular Weight: 601.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)[C@H]3C)c3cc(Cl)ccc32)c(OC)c1

Standard InChI:  InChI=1S/C28H29ClN4O7S/c1-17-26(34)31(2)13-14-32(17)28(20-7-6-12-30-25(20)40-5)21-15-18(29)8-10-22(21)33(27(28)35)41(36,37)24-11-9-19(38-3)16-23(24)39-4/h6-12,15-17H,13-14H2,1-5H3/t17-,28?/m1/s1

Standard InChI Key:  NJDZFIMDSNJFRI-WPUOIDIFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4287250

   ---

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

Calculated Properties

Molecular Weight: 601.08

Molecular Weight (Monoisotopic): 600.1445

AlogP: 2.90

#Rotatable Bonds: 7

Polar Surface Area: 118.58

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.18

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -0.79

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