ID: ALA4795198

Max Phase: Preclinical

Molecular Formula: C64H86N14O20S

Molecular Weight: 1403.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C64H86N14O20S/c1-38(68-61(95)45(16-17-53(82)83)69-52(81)34-75-19-21-76(35-55(86)87)23-25-78(37-57(90)91)26-24-77(22-20-75)36-56(88)89)59(93)73-48(29-40-12-14-42(79)15-13-40)60(94)67-33-51(80)70-49(30-41-32-66-44-11-7-6-10-43(41)44)63(97)71-46(18-27-99-2)62(96)74-50(31-54(84)85)64(98)72-47(58(65)92)28-39-8-4-3-5-9-39/h3-15,32,38,45-50,66,79H,16-31,33-37H2,1-2H3,(H2,65,92)(H,67,94)(H,68,95)(H,69,81)(H,70,80)(H,71,97)(H,72,98)(H,73,93)(H,74,96)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t38-,45+,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  CNOPQDIAEPNKGY-ZCMAIKNQSA-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: 1403.54

Molecular Weight (Monoisotopic): 1402.5864

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. Klingler M,Hörmann AA,Rangger C,Desrues L,Castel H,Gandolfo P,von Guggenberg E.  (2020)  Stabilization Strategies for Linear Minigastrin Analogues: Further Improvements via the Inclusion of Proline into the Peptide Sequence.,  63  (23): [PMID:33226806] [10.1021/acs.jmedchem.0c01233]

Source

Source(1):

• Scientific Literature