ID: ALA3647701

Max Phase: Preclinical

Molecular Formula: C78H102N16O9S

Molecular Weight: 1439.84

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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NCCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C78H102N16O9S/c1-48(95)69-77(103)92-63(39-49-20-6-3-7-21-49)70(96)83-34-17-15-29-60(82-36-37-104-47-52-38-57-56-27-18-31-59-68(56)54(45-86-59)43-67(57)94(2)46-52)71(97)87-62(32-19-35-84-78(80)81)72(98)89-64(40-50-22-8-4-9-23-50)74(100)90-65(41-51-24-10-5-11-25-51)75(101)91-66(42-53-44-85-58-28-13-12-26-55(53)58)76(102)88-61(73(99)93-69)30-14-16-33-79/h3-13,18,20-28,31,44-45,48,52,57,60-67,69,82,85-86,95H,14-17,19,29-30,32-43,46-47,79H2,1-2H3,(H,83,96)(H,87,97)(H,88,102)(H,89,98)(H,90,100)(H,91,101)(H,92,103)(H,93,99)(H4,80,81,84)/t48-,52-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1

Standard InChI Key:  RLNOIVAKZZSAAF-AJOPKFPVSA-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: 1439.84

Molecular Weight (Monoisotopic): 1438.7736

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