ID: ALA3351090

Max Phase: Preclinical

Molecular Formula: C63H73N11O9S2

Molecular Weight: 1192.48

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C63H73N11O9S2/c1-36(2)55-63(83)73-54(61(81)69-50(56(66)76)31-39-19-23-41-12-4-6-14-43(41)28-39)35-85-84-34-53(72-57(77)47(65)29-38-18-22-40-11-3-5-13-42(40)27-38)62(82)70-51(30-37-20-24-45(75)25-21-37)59(79)71-52(32-44-33-67-48-16-8-7-15-46(44)48)60(80)68-49(58(78)74-55)17-9-10-26-64/h3-8,11-16,18-25,27-28,33,36,47,49-55,67,75H,9-10,17,26,29-32,34-35,64-65H2,1-2H3,(H2,66,76)(H,68,80)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,73,83)(H,74,78)/t47-,49+,50-,51+,52-,53-,54-,55+/m1/s1

Standard InChI Key:  WASLGBPOQJKRMS-VKYFEGHPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1192.48

Molecular Weight (Monoisotopic): 1191.5034

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. Hocart SJ, Jain R, Murphy WA, Taylor JE, Morgan B, Coy DH..  (1998)  Potent antagonists of somatostatin: synthesis and biology.,  41  (7): [PMID:9544214] [10.1021/jm970730q]

Source

Source(1):

• Scientific Literature