ID: ALA1090636

Max Phase: Preclinical

Molecular Formula: C147H203N39O34S4

Molecular Weight: 3188.75

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)CN(C)CC(=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/C147H203N39O34S4/c1-80(2)56-108-136(213)168-96(58-88-44-48-92(189)49-45-88)120(199)142(219)185-54-30-42-106(185)134(211)174-104(124(148)201)76-221-223-146(7,8)122(140(217)176-118(82(5)187)138(215)158-68-110(191)166-102(64-90-66-154-78-162-90)130(207)170-98(60-84-32-20-16-21-33-84)126(203)160-70-114(195)181(12)74-116(197)183(108)14)178-132(209)100(62-86-36-24-18-25-37-86)172-128(205)94(40-28-52-156-144(150)151)164-112(193)72-180(11)73-113(194)165-95(41-29-53-157-145(152)153)129(206)173-101(63-87-38-26-19-27-39-87)133(210)179-123-141(218)177-119(83(6)188)139(216)159-69-111(192)167-103(65-91-67-155-79-163-91)131(208)171-99(61-85-34-22-17-23-35-85)127(204)161-71-115(196)182(13)75-117(198)184(15)109(57-81(3)4)137(214)169-97(59-89-46-50-93(190)51-47-89)121(200)143(220)186-55-31-43-107(186)135(212)175-105(125(149)202)77-222-224-147(123,9)10/h16-27,32-39,44-51,66-67,78-83,94-109,118-119,122-123,187-190H,28-31,40-43,52-65,68-77H2,1-15H3,(H2,148,201)(H2,149,202)(H,154,162)(H,155,163)(H,158,215)(H,159,216)(H,160,203)(H,161,204)(H,164,193)(H,165,194)(H,166,191)(H,167,192)(H,168,213)(H,169,214)(H,170,207)(H,171,208)(H,172,205)(H,173,206)(H,174,211)(H,175,212)(H,176,217)(H,177,218)(H,178,209)(H,179,210)(H4,150,151,156)(H4,152,153,157)/t82-,83-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,118+,119+,122-,123-/m1/s1

Standard InChI Key:  FYNRYPLZXPBKDJ-MRJVFGEUSA-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: 3188.75

Molecular Weight (Monoisotopic): 3186.4237

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