(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S)-28-((1H-imidazol-5-yl)methyl)-4-((S)-1-((S)-6-amino-1-((S)-6-amino-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-1-((S)-1-((S)-5-amino-1-((S)-2-((S)-1-carboxy-4-guanidinobutylcarbamoyl)pyrrolidin-1-yl)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)-13,16,25-tris(3-amino-3-oxopropyl)-31-((S)-1-((2S,5S,8S,11S,14S)-17-amino-8-benzyl-2,14-bis(hydroxymethyl)-5-isobutyl-11-(octanoyloxymethyl)-4,7,10,13,16-pentaoxo-12-oxa-3,6,9,15-tetraazaheptadecane)pyrrolidine-2-carboxamido)-7,22-bis(4-aminobutyl)-10-(3-guanidinopropyl)-19-methyl-6,9,12,15,18,21,24,27,30-nonaoxo-5,8,11,14,17,20,23,26,29-nonaazatetratriacontane-1,34-dioic acid

ID: ALA4750990

Chembl Id: CHEMBL4750990

PubChem CID: 162651030

Max Phase: Preclinical

Molecular Formula: C147H244N44O43

Molecular Weight: 3315.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)OC[C@H](OC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C147H244N44O43/c1-8-9-10-11-15-45-118(204)233-78-110(234-145(232)105(77-194)168-115(199)73-153)139(225)185-101(71-84-32-13-12-14-33-84)133(219)183-100(70-81(4)5)132(218)187-104(76-193)142(228)189-66-29-42-107(189)137(223)178-95(51-57-117(202)203)129(215)184-102(72-85-74-162-79-165-85)134(220)177-93(48-54-113(156)197)128(214)171-86(34-16-21-58-148)121(207)166-82(6)119(205)170-91(46-52-111(154)195)126(212)175-92(47-53-112(155)196)127(213)173-90(39-26-63-163-146(158)159)123(209)172-88(36-18-23-60-150)122(208)176-94(50-56-116(200)201)130(216)186-103(75-192)135(221)174-89(37-19-24-61-151)124(210)179-96(38-20-25-62-152)140(226)191-68-31-44-109(191)143(229)190-67-30-41-106(190)136(222)167-83(7)120(206)169-87(35-17-22-59-149)125(211)182-99(69-80(2)3)131(217)180-97(49-55-114(157)198)141(227)188-65-28-43-108(188)138(224)181-98(144(230)231)40-27-64-164-147(160)161/h12-14,32-33,74,79-83,86-110,192-194H,8-11,15-31,34-73,75-78,148-153H2,1-7H3,(H2,154,195)(H2,155,196)(H2,156,197)(H2,157,198)(H,162,165)(H,166,207)(H,167,222)(H,168,199)(H,169,206)(H,170,205)(H,171,214)(H,172,209)(H,173,213)(H,174,221)(H,175,212)(H,176,208)(H,177,220)(H,178,223)(H,179,210)(H,180,217)(H,181,224)(H,182,211)(H,183,219)(H,184,215)(H,185,225)(H,186,216)(H,187,218)(H,200,201)(H,202,203)(H,230,231)(H4,158,159,163)(H4,160,161,164)/t82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  LGFLZYVUWGUUCD-MXAPAKLGSA-N

Alternative Forms

1. Parent:

   

   ALA4750990

   ---

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: 3315.83

Molecular Weight (Monoisotopic): 3313.8259

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. Iyer, Malliga R., Wood, Casey M., Kunos, George.  (2020)  Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors,  11  (10): [PMID:33479618] [10.1039/d0md00210k]

Source

Source(1):

• Scientific Literature