ID: ALA5277870

Max Phase: Preclinical

Molecular Formula: C85H115N17O25S2

Molecular Weight: 1839.08

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C85H115N17O25S2/c1-9-43(6)70(100-79(120)59(39-67(111)112)97-80(121)60(40-103)91-65(108)26-29-89-85(128)90-46-20-23-49(52(34-46)84(125)126)68-50-24-21-47(105)35-62(50)127-63-36-48(106)22-25-51(63)68)82(123)93-54(27-31-129-8)74(115)96-58(38-66(109)110)76(117)94-56(33-45-16-11-10-12-17-45)77(118)99-69(42(4)5)81(122)98-55(32-41(2)3)75(116)92-53(18-13-14-28-86)73(114)95-57(37-64(87)107)78(119)101-71(44(7)104)83(124)102-30-15-19-61(102)72(88)113/h10-12,16-17,20-25,34-36,41-44,53-61,69-71,103-105H,9,13-15,18-19,26-33,37-40,86H2,1-8H3,(H2,87,107)(H2,88,113)(H,91,108)(H,92,116)(H,93,123)(H,94,117)(H,95,114)(H,96,115)(H,97,121)(H,98,122)(H,99,118)(H,100,120)(H,101,119)(H,109,110)(H,111,112)(H,125,126)(H2,89,90,128)/t43-,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-,70-,71-/m0/s1

Standard InChI Key:  SMWDVQQKOSNRRS-LIDMWDOWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1839.08

Molecular Weight (Monoisotopic): 1837.7691

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, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature