ID: ALA3351044

Max Phase: Preclinical

Molecular Formula: C55H68N12O12S2

Molecular Weight: 1153.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C55H68N12O12S2/c1-32(68)45-51(74)61-41(26-33-16-6-3-7-17-33)48(71)62-44(53(76)77)31-81-80-30-38(57)46(69)60-42(27-34-18-8-4-9-19-34)49(72)64-54(78)67(55(79)66(2)52(75)35-20-10-5-11-21-35)65-43(28-36-29-58-39-23-13-12-22-37(36)39)50(73)59-40(47(70)63-45)24-14-15-25-56/h3-13,16-23,29,32,38,40-45,54,58,65,68,78H,14-15,24-28,30-31,56-57H2,1-2H3,(H,59,73)(H,60,69)(H,61,74)(H,62,71)(H,63,70)(H,64,72)(H,76,77)/t32-,38+,40+,41+,42+,43+,44+,45+,54+/m1/s1

Standard InChI Key:  SQPLVZLTUHGUDH-SMKJQIFISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1153.35

Molecular Weight (Monoisotopic): 1152.4521

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. Rivier J, Erchegyi J, Hoeger C, Miller C, Low W, Wenger S, Waser B, Schaer JC, Reubi JC..  (2003)  Novel sst(4)-selective somatostatin (SRIF) agonists. 1. Lead identification using a betide scan.,  46  (26): [PMID:14667212] [10.1021/jm030243c]

Source

Source(1):

• Scientific Literature