ID: ALA5277647

Max Phase: Preclinical

Molecular Formula: C93H148N22O31S2

Molecular Weight: 2134.46

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)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(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C93H148N22O31S2/c1-14-47(9)73(112-85(137)60(40-71(126)127)105-86(138)62(42-116)108-87(139)64-26-21-30-114(64)91(143)61(34-45(5)6)107-90(142)74(48(10)15-2)111-83(135)56(36-66(95)119)99-68(121)41-97-76(128)63(43-147)109-80(132)58(38-69(122)123)98-50(12)118)89(141)101-53(28-32-148-13)78(130)104-59(39-70(124)125)81(133)102-55(35-51-23-17-16-18-24-51)82(134)110-72(46(7)8)88(140)106-54(33-44(3)4)79(131)100-52(25-19-20-29-94)77(129)103-57(37-67(96)120)84(136)113-75(49(11)117)92(144)115-31-22-27-65(115)93(145)146/h16-18,23-24,44-49,52-65,72-75,116-117,147H,14-15,19-22,25-43,94H2,1-13H3,(H2,95,119)(H2,96,120)(H,97,128)(H,98,118)(H,99,121)(H,100,131)(H,101,141)(H,102,133)(H,103,129)(H,104,130)(H,105,138)(H,106,140)(H,107,142)(H,108,139)(H,109,132)(H,110,134)(H,111,135)(H,112,137)(H,113,136)(H,122,123)(H,124,125)(H,126,127)(H,145,146)/t47-,48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  TWERYIRYQUQGEN-JGPWNBCBSA-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: 2134.46

Molecular Weight (Monoisotopic): 2133.0122

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