ID: ALA4440335

Max Phase: Preclinical

Molecular Formula: C56H90F15N19O17S

Molecular Weight: 1048.38

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCCC(=O)N(CCNC(=O)[C@H](Cc1c[nH]cn1)N(CCNC(=O)[C@H](CCCNC(=N)N)N(CCN)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CCCCCN)[C@@H](CCCCN)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C46H85N19O7S.5C2HF3O2/c47-17-7-1-2-14-39(68)65(35(27-31-28-55-30-60-31)43(71)57-22-25-64(33(41(50)69)11-5-8-18-48)38(67)16-6-9-20-58-44(51)52)26-23-56-42(70)34(12-10-21-59-45(53)54)63(24-19-49)37(66)15-4-3-13-36-40-32(29-73-36)61-46(72)62-40;5*3-2(4,5)1(6)7/h28,30,32-36,40H,1-27,29,47-49H2,(H2,50,69)(H,55,60)(H,56,70)(H,57,71)(H4,51,52,58)(H4,53,54,59)(H2,61,62,72);5*(H,6,7)/t32-,33-,34-,35-,36-,40-;;;;;/m0...../s1

Standard InChI Key:  SLHPOUAMXARWCW-GLDQKVSOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1048.38

Molecular Weight (Monoisotopic): 1047.6600

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. Nguyen HT, Guégan JP, Poissonnier A, Jouan F, Best D, van de Weghe P, Vacher P, Levoin N, Legembre P, Jean M..  (2019)  Synthesis of peptidomimetics and chemo-biological tools for CD95/PLCγ1 interaction analysis.,  29  (16): [PMID:31301931] [10.1016/j.bmcl.2019.07.006]

Source

Source(1):

• Scientific Literature