4-carbamoyl-4-(4-carboxy-2-{[(2S,3S)-1-({1-[(2S)-2-(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)-3-{[(Z)-{[4-(dimethylamino)phenyl]methylidene}amino]oxy}pyrrolidin-2-yl]formamido}butanamido)butanoic acid

ID: ALA3143885

PubChem CID: 90663633

Max Phase: Preclinical

Molecular Formula: C78H96N14O23S

Molecular Weight: 1629.77

Molecule Type: Small molecule

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)N1CC[C@H](O/N=C\c2ccc(N(C)C)cc2)[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/C78H96N14O23S/c1-41(73(109)91-33-8-6-11-57(91)75(111)92-36-31-58(115-81-40-43-15-18-45(19-16-43)88(3)4)66(92)72(108)85-53(26-29-63(99)100)68(104)84-52(67(79)103)25-28-62(97)98)82-71(107)65(42(2)93)87-70(106)56-13-10-35-90(56)74(110)54(27-30-64(101)102)86-69(105)55-12-9-34-89(55)61(96)14-5-7-32-80-77(116)83-44-17-22-48-51(37-44)78(114-76(48)112)49-23-20-46(94)38-59(49)113-60-39-47(95)21-24-50(60)78/h15-24,37-42,52-58,65-66,93-95H,5-14,25-36H2,1-4H3,(H2,79,103)(H,82,107)(H,84,104)(H,85,108)(H,86,105)(H,87,106)(H,97,98)(H,99,100)(H,101,102)(H2,80,83,116)/b81-40-/t41-,42+,52-,53-,54-,55-,56-,57-,58-,65-,66-/m0/s1

Standard InChI Key:  OVNHQNVDWMBWDP-HYJLWQQHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3143885

   (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S,3S)-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-2

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: 1629.77

Molecular Weight (Monoisotopic): 1628.6493

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