(2S)-7-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[(1S,9R,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-(propan-2-yl)-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.1^{20,23}.0^{1,9}.0^{2,7}.0^{11,24}]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylheptanamide

ID: ALA258170

PubChem CID: 44448624

Max Phase: Preclinical

Molecular Formula: C53H56Cl2N8O9S

Molecular Weight: 1052.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4O[C@@H]2O3)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C53H56Cl2N8O9S/c1-25(2)39-49-61-41(50-63-46(55)43(71-50)38-28-13-4-6-15-31(28)57-45(38)54)44(72-49)53-29-14-5-7-16-34(29)69-51(53)70-35-20-19-27(22-30(35)53)23-32(47(66)60-39)58-48(67)42(65)26(3)12-10-11-21-56-37(64)18-9-8-17-36-40-33(24-73-36)59-52(68)62-40/h4-7,13-16,19-20,22,25-26,32-33,36,39-40,42,51,57,65H,8-12,17-18,21,23-24H2,1-3H3,(H,56,64)(H,58,67)(H,60,66)(H2,59,62,68)/t26?,32-,33-,36-,39-,40-,42-,51+,53-/m0/s1

Standard InChI Key:  PEJHLGPGUVNFTO-KQJIRXMPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA258170

   (2S)-7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(1S,9R,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.0

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: 1052.05

Molecular Weight (Monoisotopic): 1050.3268

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. Wang G, Shang L, Burgett AW, Harran PG, Wang X..  (2007)  Diazonamide toxins reveal an unexpected function for ornithine delta-amino transferase in mitotic cell division.,  104  (7): [PMID:17287350] [10.1073/pnas.0610832104]

Source

Source(1):

• Scientific Literature