(2S)-2-amino-5-[[(1R)-1-[[4-[[[(2S)-2-[[3-[[(1S)-2-[2-[[4-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-3-nitro-phenyl]methylene]hydrazino]-1-methyl-2-oxo-ethyl]carbamoyl]benzoyl]amino]propanoyl]hydrazono]methyl]-2-nitro-phenyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA3314090

Chembl Id: CHEMBL3314090

PubChem CID: 118707374

Max Phase: Preclinical

Molecular Formula: C48H56N14O20S2

Molecular Weight: 1213.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)N/N=C/c2ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c([N+](=O)[O-])c2)c1)C(=O)N/N=C/c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C48H56N14O20S2/c1-23(41(69)59-53-17-25-6-10-35(33(14-25)61(79)80)83-21-31(45(73)51-19-39(65)66)57-37(63)12-8-29(49)47(75)76)55-43(71)27-4-3-5-28(16-27)44(72)56-24(2)42(70)60-54-18-26-7-11-36(34(15-26)62(81)82)84-22-32(46(74)52-20-40(67)68)58-38(64)13-9-30(50)48(77)78/h3-7,10-11,14-18,23-24,29-32H,8-9,12-13,19-22,49-50H2,1-2H3,(H,51,73)(H,52,74)(H,55,71)(H,56,72)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/b53-17+,54-18+/t23-,24-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  ZRSFTHKIHUNASR-FEHCPUDCSA-N

Alternative Forms

1. Parent:

   

   ALA3314090

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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: 1213.19

Molecular Weight (Monoisotopic): 1212.3237

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References

1. Abet V, Mariani A, Truscott FR, Britton S, Rodriguez R..  (2014)  Biased and unbiased strategies to identify biologically active small molecules.,  22  (16): [PMID:24811300] [10.1016/j.bmc.2014.04.019]

Source

Source(1):

• Scientific Literature