ID: ALA1256313

Max Phase: Preclinical

Molecular Formula: C132H212N42O42S2

Molecular Weight: 3123.53

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C132H212N42O42S2/c1-60(2)41-80(122(209)173-102(65(11)12)104(137)191)151-98(184)52-148-107(194)76(30-34-95(134)181)155-114(201)83(44-63(7)8)162-117(204)84(45-64(9)10)161-109(196)74(24-19-39-146-131(140)141)153-111(198)77(31-35-96(135)182)156-115(202)81(42-61(3)4)159-108(195)73(23-18-38-145-130(138)139)152-105(192)66(13)150-123(210)89(53-175)168-120(207)87(49-100(187)188)164-112(199)78(32-36-97(136)183)157-116(203)82(43-62(5)6)160-110(197)75(25-20-40-147-132(142)143)154-124(211)91(55-177)169-118(205)85(47-69-26-28-71(180)29-27-69)163-113(200)79(33-37-99(185)186)158-125(212)92(56-178)170-127(214)93-57-217-218-58-94(128(215)174-103(67(14)179)129(216)166-86(119(206)171-93)46-68-21-16-15-17-22-68)172-121(208)88(50-101(189)190)165-126(213)90(54-176)167-106(193)72(133)48-70-51-144-59-149-70/h15-17,21-22,26-29,51,59-67,72-94,102-103,175-180H,18-20,23-25,30-50,52-58,133H2,1-14H3,(H2,134,181)(H2,135,182)(H2,136,183)(H2,137,191)(H,144,149)(H,148,194)(H,150,210)(H,151,184)(H,152,192)(H,153,198)(H,154,211)(H,155,201)(H,156,202)(H,157,203)(H,158,212)(H,159,195)(H,160,197)(H,161,196)(H,162,204)(H,163,200)(H,164,199)(H,165,213)(H,166,216)(H,167,193)(H,168,207)(H,169,205)(H,170,214)(H,171,206)(H,172,208)(H,173,209)(H,174,215)(H,185,186)(H,187,188)(H,189,190)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,102-,103-/m0/s1

Standard InChI Key:  GZCSBRINWLQGAH-CQXCLMSPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3123.53

Molecular Weight (Monoisotopic): 3121.5186

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. Dong M, Pinon DI, Bordner AJ, Miller LJ..  (2010)  Elucidation of the active conformation of the amino terminus of receptor-bound secretin using intramolecular disulfide bond constraints.,  20  (20): [PMID:20813522] [10.1016/j.bmcl.2010.08.062]

Source

Source(1):

• Scientific Literature