ID: ALA1090639

Max Phase: Preclinical

Molecular Formula: C148H204N38O34S4

Molecular Weight: 3187.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C148H204N38O34S4/c1-80(2)58-109-137(213)169-97(60-89-45-49-93(189)50-46-89)120(198)143(219)185-56-30-42-107(185)135(211)175-105(124(149)200)76-221-223-147(8,9)122(141(217)177-118(83(6)187)139(215)159-70-112(192)166-103(66-91-68-155-78-163-91)131(207)171-99(62-85-32-20-16-21-33-85)127(203)161-72-114(194)181(12)74-116(196)183(109)14)179-133(209)101(64-87-36-24-18-25-37-87)173-129(205)95(40-28-54-157-145(151)152)165-111(191)53-44-82(5)126(202)168-96(41-29-55-158-146(153)154)130(206)174-102(65-88-38-26-19-27-39-88)134(210)180-123-142(218)178-119(84(7)188)140(216)160-71-113(193)167-104(67-92-69-156-79-164-92)132(208)172-100(63-86-34-22-17-23-35-86)128(204)162-73-115(195)182(13)75-117(197)184(15)110(59-81(3)4)138(214)170-98(61-90-47-51-94(190)52-48-90)121(199)144(220)186-57-31-43-108(186)136(212)176-106(125(150)201)77-222-224-148(123,10)11/h16-27,32-39,45-52,68-69,78-84,95-110,118-119,122-123,187-190H,28-31,40-44,53-67,70-77H2,1-15H3,(H2,149,200)(H2,150,201)(H,155,163)(H,156,164)(H,159,215)(H,160,216)(H,161,203)(H,162,204)(H,165,191)(H,166,192)(H,167,193)(H,168,202)(H,169,213)(H,170,214)(H,171,207)(H,172,208)(H,173,205)(H,174,206)(H,175,211)(H,176,212)(H,177,217)(H,178,218)(H,179,209)(H,180,210)(H4,151,152,157)(H4,153,154,158)/t82-,83+,84+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,122+,123+/m0/s1

Standard InChI Key:  YKZSQGCXTZLZOS-DSRPWJRPSA-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: 3187.76

Molecular Weight (Monoisotopic): 3185.4285

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