ID: ALA1240617

Max Phase: Preclinical

Molecular Formula: C66H88N16O12

Molecular Weight: 1297.53

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C66H88N16O12/c1-37(2)55(82-60(88)49(26-15-16-28-67)77-62(90)51(30-40-18-7-5-8-19-40)78-59(87)50(27-17-29-71-66(69)70)76-58(86)46(68)36-83)64(92)80-53(33-43-35-73-48-25-14-12-23-45(43)48)63(91)79-52(32-42-34-72-47-24-13-11-22-44(42)47)61(89)75-38(3)56(84)74-39(4)57(85)81-54(65(93)94)31-41-20-9-6-10-21-41/h5-14,18-25,34-35,37-39,46,49-55,72-73,83H,15-17,26-33,36,67-68H2,1-4H3,(H,74,84)(H,75,89)(H,76,86)(H,77,90)(H,78,87)(H,79,91)(H,80,92)(H,81,85)(H,82,88)(H,93,94)(H4,69,70,71)/t38-,39-,46-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  JUJCAGFMOGUOGB-PNAUXIANSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1297.53

Molecular Weight (Monoisotopic): 1296.6768

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. Heinis C, Rutherford T, Freund S, Winter G..  (2009)  Phage-encoded combinatorial chemical libraries based on bicyclic peptides.,  5  (7): [PMID:19483697] [10.1038/nchembio.184]

Source

Source(1):

• Scientific Literature