ID: ALA3086850

Max Phase: Preclinical

Molecular Formula: C157H240N40O46

Molecular Weight: 3423.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C(=O)O)[C@@H](C)O)C(C)(C)C)C(C)C)C(C)(C)C)C(C)(C)C(=O)O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)(C)C(=O)O

Standard InChI:  InChI=1S/C157H240N40O46/c1-75(2)109(189-129(220)100(66-108(208)209)182-135(226)103(73-200)187-143(234)114(153(16,17)18)193-131(222)97(61-82-41-30-28-31-42-82)183-139(230)111(81(9)201)188-106(205)70-169-140(231)116(155(22,23)147(238)239)195-123(214)80(8)172-124(215)89(160)65-86-68-165-74-170-86)138(229)186-102(72-199)136(227)185-101(71-198)134(225)181-96(63-84-50-52-87(202)53-51-84)130(221)192-113(152(13,14)15)142(233)179-94(55-57-107(206)207)125(216)168-69-105(204)175-95(54-56-104(161)203)126(217)173-77(5)120(211)171-78(6)121(212)177-92(47-36-38-58-158)127(218)197-118(157(26,27)149(242)243)146(237)184-98(62-83-43-32-29-33-44-83)132(223)191-112(151(10,11)12)141(232)174-79(7)122(213)180-99(64-85-67-167-90-46-35-34-45-88(85)90)133(224)194-115(154(19,20)21)144(235)190-110(76(3)4)137(228)178-93(48-37-39-59-159)128(219)196-117(156(24,25)148(240)241)145(236)176-91(119(162)210)49-40-60-166-150(163)164/h28-35,41-46,50-53,67-68,74-81,89,91-103,109-118,167,198-202H,36-40,47-49,54-66,69-73,158-160H2,1-27H3,(H2,161,203)(H2,162,210)(H,165,170)(H,168,216)(H,169,231)(H,171,211)(H,172,215)(H,173,217)(H,174,232)(H,175,204)(H,176,236)(H,177,212)(H,178,228)(H,179,233)(H,180,213)(H,181,225)(H,182,226)(H,183,230)(H,184,237)(H,185,227)(H,186,229)(H,187,234)(H,188,205)(H,189,220)(H,190,235)(H,191,223)(H,192,221)(H,193,222)(H,194,224)(H,195,214)(H,196,219)(H,197,218)(H,206,207)(H,208,209)(H,238,239)(H,240,241)(H,242,243)(H4,163,164,166)/t77-,78-,79-,80-,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,109-,110-,111-,112?,113?,114?,115?,116?,117?,118?/m0/s1

Standard InChI Key:  QFFFERPCYSLUQD-IYCBLNKJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3423.88

Molecular Weight (Monoisotopic): 3421.7670

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. Heard KR, Wu W, Li Y, Zhao P, Woznica I, Lai JH, Beinborn M, Sanford DG, Dimare MT, Chiluwal AK, Peters DE, Whicher D, Sudmeier JL, Bachovchin WW..  (2013)  A general method for making peptide therapeutics resistant to serine protease degradation: application to dipeptidyl peptidase IV substrates.,  56  (21): [PMID:24044354] [10.1021/jm400423p]

Source

Source(1):

• Scientific Literature