ID: ALA1642698

Max Phase: Preclinical

Molecular Formula: C67H79N13O20S

Molecular Weight: 1418.51

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(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C67H79N13O20S/c1-35(81)57-65(97)77-49(27-37-13-6-3-7-14-37)66(98)80-24-10-17-51(80)64(96)78-50(67(99)100)33-101-34-54(85)72-46(28-39-31-69-42-16-9-8-15-41(39)42)61(93)74-45(25-36-11-4-2-5-12-36)60(92)73-43(22-23-55(86)87)58(90)70-32-53(84)71-44(26-38-18-20-40(82)21-19-38)59(91)76-48(30-56(88)89)62(94)75-47(29-52(68)83)63(95)79-57/h2-9,11-16,18-21,31,35,43-51,57,69,81-82H,10,17,22-30,32-34H2,1H3,(H2,68,83)(H,70,90)(H,71,84)(H,72,85)(H,73,92)(H,74,93)(H,75,94)(H,76,91)(H,77,97)(H,78,96)(H,79,95)(H,86,87)(H,88,89)(H,99,100)/t35-,43-,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1

Standard InChI Key:  CLZSOEHFOUFCKR-RQKMJLSKSA-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: 1418.51

Molecular Weight (Monoisotopic): 1417.5285

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. Ambaye ND, Gunzburg MJ, Lim RC, Price JT, Wilce MC, Wilce JA..  (2011)  Benzopyrazine derivatives: A novel class of growth factor receptor bound protein 7 antagonists.,  19  (1): [PMID:21134757] [10.1016/j.bmc.2010.10.030]

Source

Source(1):

• Scientific Literature