(S)-2-((S)-2-{(S)-2-[(S)-2-[(S)-2-(2-Amino-benzoylamino)-3-phenyl-propionylamino]-3-(4-aminomethyl-cyclohexyl)-propionylamino]-3-hydroxy-propionylamino}-5-guanidino-pentanoylamino)-pentanedioic acid 5-amide 1-{[2-(2,4-dinitro-phenylamino)-ethyl]-amide}

ID: ALA2171749

PubChem CID: 71455264

Max Phase: Preclinical

Molecular Formula: C48H67N15O12

Molecular Weight: 1046.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCC(CN)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C48H67N15O12/c49-26-30-14-12-29(13-15-30)24-38(60-45(69)37(23-28-7-2-1-3-8-28)59-42(66)32-9-4-5-10-33(32)50)46(70)61-39(27-64)47(71)57-35(11-6-20-56-48(52)53)44(68)58-36(18-19-41(51)65)43(67)55-22-21-54-34-17-16-31(62(72)73)25-40(34)63(74)75/h1-5,7-10,16-17,25,29-30,35-39,54,64H,6,11-15,18-24,26-27,49-50H2,(H2,51,65)(H,55,67)(H,57,71)(H,58,68)(H,59,66)(H,60,69)(H,61,70)(H4,52,53,56)/t29?,30?,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  HRGGUWIIWMDFFV-WKQVHSPNSA-N

Molfile:  

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M  CHG  4  70   1  72  -1  73   1  75  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2171749

   (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoyl]amino]-3-[4-(aminomethyl)cyclohexyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide

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: 1046.16

Molecular Weight (Monoisotopic): 1045.5094

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Caliendo G, Santagada V, Perissutti E, Severino B, Fiorino F, Frecentese F, Juliano L..  (2012)  Kallikrein protease activated receptor (PAR) axis: an attractive target for drug development.,  55  (15): [PMID:22607152] [10.1021/jm300407t]

Source

Source(1):

• Scientific Literature