(9S,12S,15S,18S)-12-((1H-imidazol-4-yl)methyl)-3-(cyclohexylmethyl)-1-((S)-1-(2,4-dinitrophenyl)pyrrolidin-2-yl)-15-methyl-18-(4-(2-(methylamino)benzamido)butyl)-9-(methylthiomethyl)-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid

ID: ALA4081278

PubChem CID: 137645256

Max Phase: Preclinical

Molecular Formula: C49H67N13O13S

Molecular Weight: 1078.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CSC)NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

Standard InChI:  InChI=1S/C49H67N13O13S/c1-29(43(64)57-35(49(70)71)16-9-10-20-52-44(65)33-14-7-8-15-34(33)50-2)55-46(67)37(23-31-25-51-28-54-31)58-47(68)38(27-76-3)56-42(63)26-53-45(66)36(22-30-12-5-4-6-13-30)59-48(69)40-17-11-21-60(40)39-19-18-32(61(72)73)24-41(39)62(74)75/h7-8,14-15,18-19,24-25,28-30,35-38,40,50H,4-6,9-13,16-17,20-23,26-27H2,1-3H3,(H,51,54)(H,52,65)(H,53,66)(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,69)(H,70,71)/t29-,35-,36?,37-,38+,40-/m0/s1

Standard InChI Key:  OPIPEUSDKABTPL-OXOVXKFYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4081278

   ---

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: 1078.22

Molecular Weight (Monoisotopic): 1077.4702

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. Jain M, Harburn JJ, Gill JH, Loadman PM, Falconer RA, Mooney CA, Cobb SL, Berry DJ..  (2017)  Rationalized Computer-Aided Design of Matrix-Metalloprotease-Selective Prodrugs.,  60  (10): [PMID:28471664] [10.1021/acs.jmedchem.6b01472]

Source

Source(1):

• Scientific Literature