(1r,4S)-4-(aminomethyl)-N-((S)-3-(2'-methyl-4'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)-1-oxo-1-(3-oxo-2,3-dihydro-1H-indazol-6-ylamino)propan-2-yl)cyclohexanecarboxamide

ID: ALA4539788

PubChem CID: 117986252

Max Phase: Preclinical

Molecular Formula: C35H42N6O5S

Molecular Weight: 658.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)N2CCCC2)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1

Standard InChI:  InChI=1S/C35H42N6O5S/c1-22-18-28(47(45,46)41-16-2-3-17-41)13-15-29(22)25-8-4-23(5-9-25)19-32(38-33(42)26-10-6-24(21-36)7-11-26)35(44)37-27-12-14-30-31(20-27)39-40-34(30)43/h4-5,8-9,12-15,18,20,24,26,32H,2-3,6-7,10-11,16-17,19,21,36H2,1H3,(H,37,44)(H,38,42)(H2,39,40,43)/t24-,26-,32-/m0/s1

Standard InChI Key:  YKEUPPOASIWEHM-BAMJFLLESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539788

   4-(aminomethyl)-N-[(2S)-3-[4-(2-methyl-4-pyrrolidin-1-ylsulfonylphenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 658.82

Molecular Weight (Monoisotopic): 658.2937

AlogP: 4.05

#Rotatable Bonds: 10

Polar Surface Area: 170.25

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.76

CX Basic pKa: 10.40

CX LogP: 3.79

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.23

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature