NA

ID: ALA4074308

PubChem CID: 137640759

Max Phase: Preclinical

Molecular Formula: C79H117N23O19S2

Molecular Weight: 1757.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C79H117N23O19S2/c1-44(2)35-50-67(111)98-56-43-123-122-42-55(97-65(109)47(22-11-29-85-78(81)82)89-61(104)39-87-64(108)52(38-63(106)107)94-73(117)58-25-14-31-99(58)75(119)53(95-70(56)114)37-46-19-7-4-8-20-46)69(113)91-48(21-9-10-28-80)66(110)92-49(23-12-30-86-79(83)84)74(118)102-34-16-27-60(102)77(121)101-33-13-24-57(101)71(115)88-40-62(105)90-51(36-45-17-5-3-6-18-45)68(112)96-54(41-103)76(120)100-32-15-26-59(100)72(116)93-50/h3-8,17-20,44,47-60,103H,9-16,21-43,80H2,1-2H3,(H,87,108)(H,88,115)(H,89,104)(H,90,105)(H,91,113)(H,92,110)(H,93,116)(H,94,117)(H,95,114)(H,96,112)(H,97,109)(H,98,111)(H,106,107)(H4,81,82,85)(H4,83,84,86)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  FMMXTAQMJSANQF-YCTCJDRNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4074308

   ---

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

Calculated Properties

Molecular Weight: 1757.08

Molecular Weight (Monoisotopic): 1755.8338

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