ID: ALA5268614

Max Phase: Preclinical

Molecular Formula: C47H73N15O11

Molecular Weight: 1024.19

Representations

Canonical SMILES:  N=C(N)NCCCC(NC(=O)CN1CCCCC2(CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O

Standard InChI:  InChI=1S/C47H73N15O11/c48-30(13-6-19-53-45(49)50)40(68)61-23-9-16-35(61)42(70)60-22-8-15-34(60)39(67)55-26-36(64)57-32(25-29-11-2-1-3-12-29)38(66)58-33(28-63)41(69)62-24-10-18-47(62)17-4-5-21-59(44(47)73)27-37(65)56-31(43(71)72)14-7-20-54-46(51)52/h1-3,11-12,30-35,63H,4-10,13-28,48H2,(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,71,72)(H4,49,50,53)(H4,51,52,54)/t30-,31?,32-,33-,34-,35-,47?/m0/s1

Standard InChI Key:  VXZBURQRHWMDJA-IGACTBKVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1024.19

Molecular Weight (Monoisotopic): 1023.5614

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

2. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature