(S)-N-(2-((S)-1-((S)-2-(4-(benzo[d]isothiazol-3-yl)piperazine-1-carbonyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-2-oxoethyl)-2-(2-(3-(4-fluorophenyl)thioureido)acetamido)-3-phenylpropanamide

ID: ALA3344289

Chembl Id: CHEMBL3344289

PubChem CID: 118717678

Max Phase: Preclinical

Molecular Formula: C41H48FN9O5S2

Molecular Weight: 830.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1

Standard InChI:  InChI=1S/C41H48FN9O5S2/c1-26(2)36(40(56)51-18-8-12-32(51)39(55)50-21-19-49(20-22-50)37-30-11-6-7-13-33(30)58-48-37)47-35(53)24-43-38(54)31(23-27-9-4-3-5-10-27)46-34(52)25-44-41(57)45-29-16-14-28(42)15-17-29/h3-7,9-11,13-17,26,31-32,36H,8,12,18-25H2,1-2H3,(H,43,54)(H,46,52)(H,47,53)(H2,44,45,57)/t31-,32-,36-/m0/s1

Standard InChI Key:  SDIKUDGKBMPDKL-QOVAEWSBSA-N

Alternative Forms

1. Parent:

   

   ALA3344289

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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: 830.02

Molecular Weight (Monoisotopic): 829.3204

AlogP: 3.05

#Rotatable Bonds: 14

Polar Surface Area: 168.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa: 2.67

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.12

Np Likeness Score: -1.31

References

1. Sharma A, Suhas R, Banu SH, Chandrashekar S, Gowda DC..  (2014)  Implications of N-capped urea/thiourea and C-capped 3-(1-piperazinyl)-1,2-benzisothiazole with bridging Gly-Val/Phe-Gly-Val-Pro as therapeutic targets.,  87  [PMID:25305332] [10.1016/j.ejmech.2014.09.098]

Source

Source(1):

• Scientific Literature