ID: ALA186393

Max Phase: Preclinical

Molecular Formula: C32H54N10O13

Molecular Weight: 786.84

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C32H54N10O13/c1-14(2)8-18(30(53)37-16(5)27(50)39-20(10-23(35)44)28(51)36-13-26(48)49)41-32(55)21(11-25(46)47)42-31(54)19(9-15(3)4)40-29(52)17(6-7-22(34)43)38-24(45)12-33/h14-21H,6-13,33H2,1-5H3,(H2,34,43)(H2,35,44)(H,36,51)(H,37,53)(H,38,45)(H,39,50)(H,40,52)(H,41,55)(H,42,54)(H,46,47)(H,48,49)/t16-,17-,18-,19-,20-,21-/m0/s1

Standard InChI Key:  XJLOBVHFZSAYKE-PXQJOHHUSA-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: 786.84

Molecular Weight (Monoisotopic): 786.3872

AlogP: -5.22

#Rotatable Bonds: 26

Polar Surface Area: 390.50

Molecular Species: ACID

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.59

CX Basic pKa: 7.84

CX LogP: -8.78

CX LogD: -11.73

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.04

Np Likeness Score: 0.07

References

1. Tsuchida K, Chaki H, Takakura T, Yokotani J, Aikawa Y, Shiozawa S, Gouda H, Hirono S..  (2004)  Design, synthesis, and biological evaluation of new cyclic disulfide decapeptides that inhibit the binding of AP-1 to DNA.,  47  (17): [PMID:15293995] [10.1021/jm049890+]

Source

Source(1):

• Scientific Literature