ID: ALA2153730

Max Phase: Preclinical

Molecular Formula: C50H62N8O15

Molecular Weight: 1015.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C50H62N8O15/c1-3-26(2)42-50(72)57-34(22-27-13-16-30(59)17-14-27)47(69)55-35(23-39(61)62)45(67)52-21-19-29-9-7-11-32-31-10-6-8-28(43(31)73-44(29)32)15-18-38(60)53-36(24-40(63)64)48(70)56-37(25-41(65)66)49(71)54-33(46(68)58-42)12-4-5-20-51/h6-11,13-14,16-17,26,33-37,42,59H,3-5,12,15,18-25,51H2,1-2H3,(H,52,67)(H,53,60)(H,54,71)(H,55,69)(H,56,70)(H,57,72)(H,58,68)(H,61,62)(H,63,64)(H,65,66)/t26-,33-,34-,35-,36-,37-,42-/m0/s1

Standard InChI Key:  BSDCRCUNKKVJCD-GITVPZJDSA-N

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

Properties

Molecular Weight: 1015.09

Molecular Weight (Monoisotopic): 1014.4335

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. Gokhale A, Weldeghiorghis TK, Taneja V, Satyanarayanajois SD..  (2011)  Conformationally constrained peptides from CD2 to modulate protein-protein interactions between CD2 and CD58.,  54  (15): [PMID:21755948] [10.1021/jm200004e]

Source

Source(1):

• Scientific Literature