ID: ALA407387

Max Phase: Preclinical

Molecular Formula: C75H144N20O14

Molecular Weight: 1550.10

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C75H144N20O14/c1-42(2)36-51(81)66(100)83-48(13)63(97)87-54(28-18-23-33-78)69(103)92-60(40-46(9)10)74(108)94-58(38-44(5)6)72(106)89-53(27-17-22-32-77)67(101)84-50(15)65(99)91-57(37-43(3)4)71(105)85-49(14)64(98)88-55(29-19-24-34-79)70(104)93-61(41-47(11)12)75(109)95-59(39-45(7)8)73(107)90-56(30-20-25-35-80)68(102)86-52(62(82)96)26-16-21-31-76/h42-61H,16-41,76-81H2,1-15H3,(H2,82,96)(H,83,100)(H,84,101)(H,85,105)(H,86,102)(H,87,97)(H,88,98)(H,89,106)(H,90,107)(H,91,99)(H,92,103)(H,93,104)(H,94,108)(H,95,109)/t48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-/m0/s1

Standard InChI Key:  SFTJIYDLKGOTGU-SNBVLGNUSA-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: 1550.10

Molecular Weight (Monoisotopic): 1549.1171

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. Taylor SE, Rutherford TJ, Allemann RK..  (2001)  Design, synthesis and characterisation of a peptide with oxaloacetate decarboxylase activity.,  11  (19): [PMID:11551766] [10.1016/s0960-894x(01)00519-4]

Source

Source(1):

• Scientific Literature