ID: ALA3647678

Max Phase: Preclinical

Molecular Formula: C78H101FN16O9S

Molecular Weight: 1457.83

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](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](Cc2ccc(F)cc2)NC1=O

Standard InChI:  InChI=1S/C78H101FN16O9S/c1-47(96)69-77(104)93-63(40-50-28-30-54(79)31-29-50)70(97)84-33-14-12-24-60(83-35-36-105-46-51-37-57-56-22-15-26-59-68(56)53(44-87-59)42-67(57)95(2)45-51)71(98)88-62(27-16-34-85-78(81)82)72(99)90-64(38-48-17-5-3-6-18-48)74(101)91-65(39-49-19-7-4-8-20-49)75(102)92-66(41-52-43-86-58-23-10-9-21-55(52)58)76(103)89-61(73(100)94-69)25-11-13-32-80/h3-10,15,17-23,26,28-31,43-44,47,51,57,60-67,69,83,86-87,96H,11-14,16,24-25,27,32-42,45-46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1

Standard InChI Key:  TTWNKLQDNLHBQI-NEAURRHBSA-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: 1457.83

Molecular Weight (Monoisotopic): 1456.7642

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