(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(3R,6S,9S,15S,21S,24R)-3-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-6,15-bis(3-guanidinopropyl)-21-[(1R)-1-hydroxyethyl]-9-[(1S)-1-methylpropyl]-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoic acid

ID: ALA4743356

PubChem CID: 162646152

Max Phase: Preclinical

Molecular Formula: C156H248N56O44S3

Molecular Weight: 3708.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C156H248N56O44S3/c1-13-76(5)119-147(252)194-93(36-25-50-178-155(167)168)131(236)203-105(141(246)206-118(75(3)4)145(250)182-64-112(221)189-91(34-23-48-176-153(163)164)130(235)196-98(124(160)229)55-83-29-16-15-17-30-83)69-258-71-114(223)173-45-20-21-46-174-115(224)72-259-70-106(142(247)208-121(80(9)215)146(251)183-65-111(220)188-90(33-22-47-175-152(161)162)128(233)181-66-113(222)205-119)204-136(241)99(56-84-61-180-89-32-19-18-31-87(84)89)197-126(231)79(8)187-143(248)107-38-27-52-211(107)150(255)103(59-110(159)219)201-148(253)120(77(6)14-2)207-139(244)102(60-117(227)228)200-144(249)108-39-28-53-212(108)151(256)123(82(11)217)210-134(239)94(37-26-51-179-156(169)170)195-149(254)122(81(10)216)209-135(240)96(41-43-116(225)226)191-133(238)97(44-54-257-12)193-140(245)104(68-214)202-138(243)101(58-86-63-172-74-185-86)199-132(237)95(40-42-109(158)218)192-137(242)100(57-85-62-171-73-184-85)198-125(230)78(7)186-129(234)92(35-24-49-177-154(165)166)190-127(232)88(157)67-213/h15-19,29-32,61-63,73-82,88,90-108,118-123,180,213-217H,13-14,20-28,33-60,64-72,157H2,1-12H3,(H2,158,218)(H2,159,219)(H2,160,229)(H,171,184)(H,172,185)(H,173,223)(H,174,224)(H,181,233)(H,182,250)(H,183,251)(H,186,234)(H,187,248)(H,188,220)(H,189,221)(H,190,232)(H,191,238)(H,192,242)(H,193,245)(H,194,252)(H,195,254)(H,196,235)(H,197,231)(H,198,230)(H,199,237)(H,200,249)(H,201,253)(H,202,243)(H,203,236)(H,204,241)(H,205,222)(H,206,246)(H,207,244)(H,208,247)(H,209,240)(H,210,239)(H,225,226)(H,227,228)(H4,161,162,175)(H4,163,164,176)(H4,165,166,177)(H4,167,168,178)(H4,169,170,179)/t76-,77-,78-,79-,80+,81+,82+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  OZMODCLXKCJMKZ-WDMLACRYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743356

   ---

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

Calculated Properties

Molecular Weight: 3708.25

Molecular Weight (Monoisotopic): 3705.8052

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. Pflimlin E,Lear S,Lee C,Yu S,Zou H,To A,Joseph S,Nguyen-Tran V,Tremblay MS,Shen W.  (2019)  Design of a Long-Acting and Selective MEG-Fatty Acid Stapled Prolactin-Releasing Peptide Analog.,  10  (8): [PMID:31413801] [10.1021/acsmedchemlett.9b00182]

Source

Source(1):

• Scientific Literature