ID: ALA3350913

Max Phase: Preclinical

Molecular Formula: C42H58N10O10S2

Molecular Weight: 927.12

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C42H58N10O10S2/c1-22-35(54)49-32(18-26-19-45-29-14-8-7-13-27(26)29)40(59)48-30(15-9-10-16-43)38(57)52-34(24(3)53)41(60)47-23(2)36(55)51-33(42(61)62)21-64-63-20-28(44)37(56)50-31(39(58)46-22)17-25-11-5-4-6-12-25/h4-8,11-14,19,22-24,28,30-34,45,53H,9-10,15-18,20-21,43-44H2,1-3H3,(H,46,58)(H,47,60)(H,48,59)(H,49,54)(H,50,56)(H,51,55)(H,52,57)(H,61,62)/t22-,23-,24+,28-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  NMRRBNKBWQUUMO-KZGZDLGCSA-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: 927.12

Molecular Weight (Monoisotopic): 926.3779

AlogP: -1.30

#Rotatable Bonds: 10

Polar Surface Area: 329.06

Molecular Species: ZWITTERION

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.46

CX Basic pKa: 10.19

CX LogP: -4.21

CX LogD: -4.61

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: 0.95

References

1. Grace CR, Koerber SC, Erchegyi J, Reubi JC, Rivier J, Riek R..  (2003)  Novel sst(4)-selective somatostatin (SRIF) agonists. 4. Three-dimensional consensus structure by NMR.,  46  (26): [PMID:14667215] [10.1021/jm030246p]

Source

Source(1):

• Scientific Literature