(4S)-4-{[(2S,4R)-4-(aminooxy)-1-({1-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-4-carboxy-2-{[(2S)-1-{5-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentanoyl}pyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanoyl]piperidin-2-yl}carbonyl)pyrrolidin-2-yl]formamido}-4-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoyl}butanoic acid

ID: ALA2372133

PubChem CID: 73348656

Max Phase: Preclinical

Molecular Formula: C69H87N13O23S

Molecular Weight: 1498.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCC[C@H]1C(=O)N1C[C@H](ON)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C69H87N13O23S/c1-34(64(99)81-26-6-4-9-49(81)66(101)82-33-39(105-71)32-50(82)62(97)76-45(20-23-55(89)90)59(94)75-44(58(70)93)19-22-54(87)88)73-63(98)57(35(2)83)78-61(96)48-11-8-28-80(48)65(100)46(21-24-56(91)92)77-60(95)47-10-7-27-79(47)53(86)12-3-5-25-72-68(106)74-36-13-16-40-43(29-36)69(104-67(40)102)41-17-14-37(84)30-51(41)103-52-31-38(85)15-18-42(52)69/h13-18,29-31,34-35,39,44-50,57,83-85H,3-12,19-28,32-33,71H2,1-2H3,(H2,70,93)(H,73,98)(H,75,94)(H,76,97)(H,77,95)(H,78,96)(H,87,88)(H,89,90)(H,91,92)(H2,72,74,106)/t34-,35+,39+,44-,45-,46-,47-,48-,49-,50-,57-/m0/s1

Standard InChI Key:  UWWKXCTWDRLLID-OZQAYVCASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372133

   (4S)-5-amino-4-[[(2S)-2-[[(2S,4R)-4-aminooxy-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-

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: 1498.59

Molecular Weight (Monoisotopic): 1497.5758

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. Liu F, Stephen AG, Fisher RJ, Burke TR..  (2008)  Protected aminooxyprolines for expedited library synthesis: application to Tsg101-directed proline-oxime containing peptides.,  18  (3): [PMID:18083557] [10.1016/j.bmcl.2007.12.003]

Source

Source(1):

• Scientific Literature