ID: ALA4094808

Max Phase: Preclinical

Molecular Formula: C88H143N23O22S2

Molecular Weight: 1939.39

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](N)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)NC1=O

Standard InChI:  InChI=1S/C88H143N23O22S2/c1-8-49(5)68-80(125)103-61(47-135-134-46-53(91)71(116)106-70(51(7)114)81(126)98-55(26-14-16-34-90)73(118)101-59(44-112)75(120)105-69(50(6)9-2)86(131)111-40-22-32-66(111)85(130)109-38-20-30-64(109)79(124)104-68)76(121)97-54(25-13-15-33-89)72(117)99-56(27-17-35-94-88(92)93)82(127)110-39-21-31-65(110)84(129)108-37-18-28-62(108)77(122)95-43-67(115)96-57(42-52-23-11-10-12-24-52)74(119)102-60(45-113)83(128)107-36-19-29-63(107)78(123)100-58(87(132)133)41-48(3)4/h10-12,23-24,48-51,53-66,68-70,112-114H,8-9,13-22,25-47,89-91H2,1-7H3,(H,95,122)(H,96,115)(H,97,121)(H,98,126)(H,99,117)(H,100,123)(H,101,118)(H,102,119)(H,103,125)(H,104,124)(H,105,120)(H,106,116)(H,132,133)(H4,92,93,94)/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:  VGTOSUUHMNKPOR-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: 1939.39

Molecular Weight (Monoisotopic): 1938.0219

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