(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-3,13,22-trioxo-14-(phenylmethane)sulfonamido-1,4,12,21,24-pentaazatetracyclo[22.2.2.1^{5,9}.1^{16,20}]triaconta-5(30),6,8,16,18,20(29)-hexaene-11-carboxamide; trifluoroacetic acid

ID: ALA2315240

PubChem CID: 71719793

Max Phase: Preclinical

Molecular Formula: C43H48F3N9O8S

Molecular Weight: 793.95

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C41H47N9O6S.C2HF3O2/c42-39(43)32-14-12-28(13-15-32)24-44-40(53)35-22-30-8-4-10-33(20-30)45-37(51)25-49-16-18-50(19-17-49)26-38(52)46-34-11-5-9-31(21-34)23-36(41(54)47-35)48-57(55,56)27-29-6-2-1-3-7-29;3-2(4,5)1(6)7/h1-15,20-21,35-36,48H,16-19,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54);(H,6,7)/t35-,36+;/m0./s1

Standard InChI Key: XBLBJCJDIRIFMO-LTJSBYPUSA-N

Molfile:

     RDKit          2D

 64 68  0  0  0  0  0  0  0  0999 V2000
   23.8640   -7.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5717   -6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2794   -7.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5717   -5.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1563   -6.6263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8640   -7.8521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1541   -7.4394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444   -3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432   -4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590   -4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6765   -4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6737   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572   -2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3834   -2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1005   -3.1853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6851   -3.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5106   -3.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8135   -2.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5328   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444   -2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9612   -3.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2366   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9533   -3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6628   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3842   -4.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6510   -5.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0895   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8109   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5123   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2354   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2498   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5358   -2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8179   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9672   -2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6774   -3.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9815   -1.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5398   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2329   -4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2281   -5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5083   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5032   -6.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2162   -6.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9378   -5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8277   -4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134   -4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4018   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4084   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1323   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8409   -5.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1421   -6.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4357   -6.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7194   -6.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4455   -7.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1616   -8.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1655   -8.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8776   -9.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5865   -8.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787   -8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8619   -7.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3012   -9.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6459   -6.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6430   -7.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3529   -8.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  6
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 19 37  1  0
 23 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 37 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 43 62  1  0
 62 63  1  0
 63 64  2  0
 63 61  1  0
M  END

Associated Targets(Human)

PROC Tchem Vitamin K-dependent protein C (491 Activities)

Discover Target: PROC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 793.95	Molecular Weight (Monoisotopic): 793.3370	AlogP: 1.55	#Rotatable Bonds: 8
Polar Surface Area: 218.92	Molecular Species: BASE	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.09	CX Basic pKa: 11.35	CX LogP: 1.04	CX LogD: -0.47
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.13

(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-3,13,22-trioxo-14-(phenylmethane)sulfonamido-1,4,12,21,24-pentaazatetracyclo[22.2.2.1^{5,9}.1^{16,20}]triaconta-5(30),6,8,16,18,20(29)-hexaene-11-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source