Orn-D-Trp-Cha-Ile-Nal-His(1-Bzl)-NH2

ID: ALA4065177

PubChem CID: 137632029

Max Phase: Preclinical

Molecular Formula: C57H73N11O6

Molecular Weight: 1008.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O

Standard InChI:  InChI=1S/C57H73N11O6/c1-3-36(2)51(67-56(73)48(28-37-16-6-4-7-17-37)65-55(72)50(64-53(70)45(59)25-15-27-58)30-41-32-61-46-26-13-12-24-44(41)46)57(74)66-49(29-40-22-14-21-39-20-10-11-23-43(39)40)54(71)63-47(52(60)69)31-42-34-68(35-62-42)33-38-18-8-5-9-19-38/h5,8-14,18-24,26,32,34-37,45,47-51,61H,3-4,6-7,15-17,25,27-31,33,58-59H2,1-2H3,(H2,60,69)(H,63,71)(H,64,70)(H,65,72)(H,66,74)(H,67,73)/t36-,45-,47-,48-,49-,50+,51-/m0/s1

Standard InChI Key:  PSBWLQAMUDJQAI-NAPNSQAUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4065177

   ---

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: 1008.28

Molecular Weight (Monoisotopic): 1007.5745

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. Shenmar K, Sharma KK, Wangoo N, Maurya IK, Kumar V, Khan SI, Jacob MR, Tikoo K, Jain R..  (2017)  Synthesis, stability and mechanistic studies of potent anticryptococcal hexapeptides.,  132  [PMID:28363154] [10.1016/j.ejmech.2017.03.046]

Source

Source(1):

• Scientific Literature