ID: ALA4102547

Max Phase: Preclinical

Molecular Formula: C88H141N23O21S2

Molecular Weight: 1921.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2

Standard InChI:  InChI=1S/C88H141N23O21S2/c1-8-49(5)68-81(126)103-60-46-133-134-47-61(77(122)106-70(51(7)114)82(127)97-54(26-14-16-34-90)72(117)100-58(44-112)75(120)105-69(50(6)9-2)87(132)111-40-22-32-66(111)86(131)109-38-20-30-64(109)80(125)104-68)102-73(118)56(41-48(3)4)99-79(124)63-29-19-36-107(63)84(129)59(45-113)101-74(119)57(42-52-23-11-10-12-24-52)95-67(115)43-94-78(123)62-28-18-37-108(62)85(130)65-31-21-39-110(65)83(128)55(27-17-35-93-88(91)92)98-71(116)53(96-76(60)121)25-13-15-33-89/h10-12,23-24,48-51,53-66,68-70,112-114H,8-9,13-22,25-47,89-90H2,1-7H3,(H,94,123)(H,95,115)(H,96,121)(H,97,127)(H,98,116)(H,99,124)(H,100,117)(H,101,119)(H,102,118)(H,103,126)(H,104,125)(H,105,120)(H,106,122)(H4,91,92,93)/t49-,50-,51+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1

Standard InChI Key:  YUJANPMBDVOVQH-RJGMKSLVSA-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: 1921.37

Molecular Weight (Monoisotopic): 1920.0114

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. Qiu Y, Taichi M, Wei N, Yang H, Luo KQ, Tam JP..  (2017)  An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor.,  60  (1): [PMID:27977181] [10.1021/acs.jmedchem.6b01011]

Source

Source(1):

• Scientific Literature