ID: ALA3623449

Max Phase: Preclinical

Molecular Formula: C69H82N14O20S

Molecular Weight: 1459.56

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(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C69H82N14O20S/c1-36(84)59-68(102)80-50(27-38-13-6-3-7-14-38)69(103)83-24-10-17-52(83)67(101)81-51(60(71)94)34-104-35-55(87)75-47(30-42-29-41-15-8-9-16-43(41)73-42)64(98)77-46(25-37-11-4-2-5-12-37)63(97)76-44(22-23-56(88)89)61(95)72-33-54(86)74-45(26-39-18-20-40(21-19-39)28-57(90)91)62(96)79-49(32-58(92)93)65(99)78-48(31-53(70)85)66(100)82-59/h2-9,11-16,18-21,29,36,44-52,59,73,84H,10,17,22-28,30-35H2,1H3,(H2,70,85)(H2,71,94)(H,72,95)(H,74,86)(H,75,87)(H,76,97)(H,77,98)(H,78,99)(H,79,96)(H,80,102)(H,81,101)(H,82,100)(H,88,89)(H,90,91)(H,92,93)/t36-,44+,45+,46+,47+,48+,49+,50+,51+,52+,59+/m1/s1

Standard InChI Key:  PCZJPLQNPZHTJQ-BVCATKTLSA-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: 1459.56

Molecular Weight (Monoisotopic): 1458.5551

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, Gunzburg MJ, Ambaye ND, Lucas WA, Traore DA, Kulkarni K, Cergol KM, Payne RJ, Panjikar S, Pero SC, Perlmutter P, Wilce MC, Wilce JA..  (2015)  Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target.,  58  (19): [PMID:26359549] [10.1021/acs.jmedchem.5b00609]

Source

Source(1):

• Scientific Literature