ID: ALA3038184

Max Phase: Preclinical

Molecular Formula: C40H45N7O5

Molecular Weight: 703.84

Molecule Type: Protein

Representations

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C40H45N7O5/c1-24-17-30(48)18-25(2)31(24)22-34(46-40(42)43)39(52)47-23-29-16-10-9-15-28(29)21-35(47)38(51)45-33(20-27-13-7-4-8-14-27)37(50)44-32(36(41)49)19-26-11-5-3-6-12-26/h3-18,32-35,48H,19-23H2,1-2H3,(H2,41,49)(H,44,50)(H,45,51)(H4,42,43,46)/t32-,33-,34-,35-/m0/s1

Standard InChI Key:  IAZFMBPAZYUYAZ-BBACVFHCSA-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: 703.84

Molecular Weight (Monoisotopic): 703.3482

AlogP: 2.30

#Rotatable Bonds: 13

Polar Surface Area: 203.73

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.67

CX Basic pKa: 11.35

CX LogP: 3.46

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.10

References

1. Weltrowska G, Nguyen TM, Chung NN, Wilkes BC, Schiller PW..  (2013)  N-terminal guanidinylation of TIPP (Tyr-Tic-Phe-Phe) peptides results in major changes of the opioid activity profile.,  23  (18): [PMID:23932788] [10.1016/j.bmcl.2013.07.036]

Source

Source(1):

• Scientific Literature