ID: ALA2153726

Max Phase: Preclinical

Molecular Formula: C43H61N9O15

Molecular Weight: 944.01

Molecule Type: Protein

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)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C43H61N9O15/c1-3-22(2)35-41(65)48-26(18-23-11-13-24(53)14-12-23)37(61)49-29(21-34(58)59)42(66)52-17-7-10-31(52)43(67)51-16-6-9-30(51)40(64)47-28(20-33(56)57)39(63)46-27(19-32(54)55)38(62)45-25(36(60)50-35)8-4-5-15-44/h11-14,22,25-31,35,53H,3-10,15-21,44H2,1-2H3,(H,45,62)(H,46,63)(H,47,64)(H,48,65)(H,49,61)(H,50,60)(H,54,55)(H,56,57)(H,58,59)/t22-,25-,26-,27-,28-,29-,30-,31+,35-/m0/s1

Standard InChI Key:  DMDOHBQBAUVGGU-GGFYMYFVSA-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: 944.01

Molecular Weight (Monoisotopic): 943.4287

AlogP: -2.56

#Rotatable Bonds: 14

Polar Surface Area: 373.37

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 10.26

CX LogP: -5.70

CX LogD: -11.89

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.09

Np Likeness Score: 0.77

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