ID: ALA3883565

Max Phase: Preclinical

Molecular Formula: C120H186N34O31

Molecular Weight: 2601.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C120H186N34O31/c1-16-63(7)93-111(181)134-61-90(161)139-85(59-92(164)165)110(180)154-119(14,114(184)150-83(55-70-32-25-24-26-33-70)107(177)148-84(58-88(122)159)104(174)136-67(11)99(169)145-82(57-72-39-43-74(157)44-40-72)106(176)147-81(56-71-37-41-73(156)42-38-71)103(173)135-66(10)97(167)141-76(35-30-52-131-117(126)127)100(170)140-75(96(123)166)34-29-51-130-116(124)125)49-27-22-20-21-23-28-50-120(15,115(185)152-93)153-109(179)77(36-31-53-132-118(128)129)143-105(175)80(54-62(5)6)146-102(172)79(46-48-91(162)163)144-101(171)78(45-47-87(121)158)142-98(168)68(12)137-112(182)95(65(9)18-3)151-108(178)86(60-133-89(160)19-4)149-113(183)94(64(8)17-2)138-69(13)155/h19-21,24-26,32-33,37-44,62-68,75-86,93-95,156-157H,4,16-18,22-23,27-31,34-36,45-61H2,1-3,5-15H3,(H2,121,158)(H2,122,159)(H2,123,166)(H,133,160)(H,134,181)(H,135,173)(H,136,174)(H,137,182)(H,138,155)(H,139,161)(H,140,170)(H,141,167)(H,142,168)(H,143,175)(H,144,171)(H,145,169)(H,146,172)(H,147,176)(H,148,177)(H,149,183)(H,150,184)(H,151,178)(H,152,185)(H,153,179)(H,154,180)(H,162,163)(H,164,165)(H4,124,125,130)(H4,126,127,131)(H4,128,129,132)/t63-,64-,65-,66-,67-,68-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-,119-,120-/m0/s1

Standard InChI Key:  MWULFOCTLISUDK-SLAXOHTASA-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: 2601.01

Molecular Weight (Monoisotopic): 2599.4023

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. de Araujo AD, Lim J, Good AC, Skerlj RT, Fairlie DP..  (2017)  Electrophilic Helical Peptides That Bond Covalently, Irreversibly, and Selectively in a Protein-Protein Interaction Site.,  8  (1): [PMID:28105269] [10.1021/acsmedchemlett.6b00395]

Source

Source(1):

• Scientific Literature