ID: ALA4095044

Max Phase: Preclinical

Molecular Formula: C67H80N14O19S

Molecular Weight: 1417.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C67H80N14O19S/c1-35(82)57-66(99)78-49(27-37-13-6-3-7-14-37)67(100)81-24-10-17-51(81)65(98)79-50(58(69)91)33-101-34-54(86)73-46(28-39-31-70-42-16-9-8-15-41(39)42)62(95)75-45(25-36-11-4-2-5-12-36)61(94)74-43(22-23-55(87)88)59(92)71-32-53(85)72-44(26-38-18-20-40(83)21-19-38)60(93)77-48(30-56(89)90)63(96)76-47(29-52(68)84)64(97)80-57/h2-9,11-16,18-21,31,35,43-51,57,70,82-83H,10,17,22-30,32-34H2,1H3,(H2,68,84)(H2,69,91)(H,71,92)(H,72,85)(H,73,86)(H,74,94)(H,75,95)(H,76,96)(H,77,93)(H,78,99)(H,79,98)(H,80,97)(H,87,88)(H,89,90)/t35-,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1

Standard InChI Key:  LLCKWEISJGAWKL-NOLDGVLCSA-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: 1417.52

Molecular Weight (Monoisotopic): 1416.5445

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. Watson GM, Kulkarni K, Sang J, Ma X, Gunzburg MJ, Perlmutter P, Wilce MCJ, Wilce JA..  (2017)  Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.,  60  (22): [PMID:29083893] [10.1021/acs.jmedchem.7b01320]

Source

Source(1):

• Scientific Literature