ID: ALA1090277

Max Phase: Preclinical

Molecular Formula: C143H194N40O35S4

Molecular Weight: 3161.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C143H194N40O35S4/c1-77(2)52-95-128(205)169-93(54-85-36-40-89(186)41-37-85)120(197)140(217)182-49-22-34-107(182)136(213)175-103(122(144)199)71-219-221-73-105(134(211)179-118(79(5)184)138(215)159-68-115(194)167-101(60-87-62-150-75-161-87)132(209)171-97(56-81-24-12-8-13-25-81)124(201)157-64-111(190)155-66-113(192)165-95)177-130(207)99(58-83-28-16-10-17-29-83)173-126(203)91(32-20-46-153-142(146)147)163-110(189)45-44-109(188)152-48-51-181(7)70-117(196)164-92(33-21-47-154-143(148)149)127(204)174-100(59-84-30-18-11-19-31-84)131(208)178-106-74-222-220-72-104(123(145)200)176-137(214)108-35-23-50-183(108)141(218)121(198)94(55-86-38-42-90(187)43-39-86)170-129(206)96(53-78(3)4)166-114(193)67-156-112(191)65-158-125(202)98(57-82-26-14-9-15-27-82)172-133(210)102(61-88-63-151-76-162-88)168-116(195)69-160-139(216)119(80(6)185)180-135(106)212/h8-19,24-31,36-43,62-63,75-80,91-108,118-119,184-187H,20-23,32-35,44-61,64-74H2,1-7H3,(H2,144,199)(H2,145,200)(H,150,161)(H,151,162)(H,152,188)(H,155,190)(H,156,191)(H,157,201)(H,158,202)(H,159,215)(H,160,216)(H,163,189)(H,164,196)(H,165,192)(H,166,193)(H,167,194)(H,168,195)(H,169,205)(H,170,206)(H,171,209)(H,172,210)(H,173,203)(H,174,204)(H,175,213)(H,176,214)(H,177,207)(H,178,208)(H,179,211)(H,180,212)(H4,146,147,153)(H4,148,149,154)/t79-,80-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,118+,119+/m1/s1

Standard InChI Key:  OQGNHKRLHPPYED-CCMNPPPMSA-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: 3161.64

Molecular Weight (Monoisotopic): 3159.3513

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. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR..  (2010)  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.,  53  (4): [PMID:20092334] [10.1021/jm901128z]

Source

Source(1):

• Scientific Literature