ID: ALA4759105

Max Phase: Preclinical

Molecular Formula: C72H94N14O20

Molecular Weight: 1475.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

Standard InChI:  InChI=1S/C72H94N14O20/c1-3-4-17-57(70(104)79-54(37-62(92)93)68(102)78-53(66(73)100)35-46-13-9-12-45-11-5-6-14-49(45)46)81(2)71(105)56(36-47-38-74-51-16-8-7-15-50(47)51)77-59(88)39-75-69(103)58-18-10-25-86(58)72(106)55(34-44-19-21-48(87)22-20-44)80-67(101)52(23-24-61(90)91)76-60(89)40-82-26-28-83(41-63(94)95)30-32-85(43-65(98)99)33-31-84(29-27-82)42-64(96)97/h5-9,11-16,19-22,38,52-58,74,87H,3-4,10,17-18,23-37,39-43H2,1-2H3,(H2,73,100)(H,75,103)(H,76,89)(H,77,88)(H,78,102)(H,79,104)(H,80,101)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t52-,53+,54+,55+,56+,57+,58+/m1/s1

Standard InChI Key:  HLQWSZUIAYHCFL-RQVXVNOZSA-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: 1475.62

Molecular Weight (Monoisotopic): 1474.6769

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