ID: ALA2153732

Max Phase: Preclinical

Molecular Formula: C54H100N16O16

Molecular Weight: 1229.49

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C54H100N16O16/c1-10-28(5)41(44(59)76)68-45(77)30(7)61-48(80)35(20-14-17-23-57)64-52(84)40(27(3)4)67-51(83)37(26-71)66-53(85)42(29(6)11-2)69-46(78)31(8)62-50(82)36(24-39(74)75)65-54(86)43(32(9)72)70-49(81)34(19-13-16-22-56)63-38(73)25-60-47(79)33(58)18-12-15-21-55/h27-37,40-43,71-72H,10-26,55-58H2,1-9H3,(H2,59,76)(H,60,79)(H,61,80)(H,62,82)(H,63,73)(H,64,84)(H,65,86)(H,66,85)(H,67,83)(H,68,77)(H,69,78)(H,70,81)(H,74,75)/t28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  KKDYREPVHBWZAW-IURZCFSWSA-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: 1229.49

Molecular Weight (Monoisotopic): 1228.7503

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