ID: ALA3647688

Max Phase: Preclinical

Molecular Formula: C77H101N17O11S

Molecular Weight: 1472.83

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)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NCC[S@@+]([O-])C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C77H101N17O11S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-106(105)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+,106-/m1/s1

Standard InChI Key:  JIIISTFEPCPGJL-MYUCLKGASA-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: 1472.83

Molecular Weight (Monoisotopic): 1471.7587

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.  (2015)  Somatostatin-dopamine chimeric analogs, 

Source

Source(1):

• BindingDB Database