ID: ALA5278855

Max Phase: Preclinical

Molecular Formula: C49H71N15O11

Molecular Weight: 1046.20

Representations

Canonical SMILES:  C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N1Cc2ccccc2C[C@@H](NC(=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

Standard InChI:  InChI=1S/C49H71N15O11/c1-28(40(67)59-33(47(74)75)16-8-20-56-49(53)54)64-26-31-14-6-5-13-30(31)24-35(45(64)72)60-42(69)36(27-65)61-41(68)34(23-29-11-3-2-4-12-29)58-39(66)25-57-43(70)37-17-9-21-62(37)46(73)38-18-10-22-63(38)44(71)32(50)15-7-19-55-48(51)52/h2-6,11-14,28,32-38,65H,7-10,15-27,50H2,1H3,(H,57,70)(H,58,66)(H,59,67)(H,60,69)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t28-,32+,33+,34+,35-,36+,37+,38+/m1/s1

Standard InChI Key:  JRMKDQAKGRTYNQ-ASBGUQOISA-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: 1046.20

Molecular Weight (Monoisotopic): 1045.5457

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. 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