ID: ALA3736230

Max Phase: Preclinical

Molecular Formula: C150H228N40O39S

Molecular Weight: 3247.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C150H228N40O39S/c1-16-81(10)121(187-116(199)72-164-128(209)110(69-117(200)201)181-143(224)112(73-191)184-127(208)96(154)68-92-71-161-76-165-92)147(228)182-109(64-88-39-37-87(38-40-88)36-35-86-28-18-17-19-29-86)141(222)190-122(85(14)194)148(229)183-111(70-118(202)203)140(221)186-114(75-193)144(225)180-108(67-91-45-51-95(197)52-46-91)139(220)185-113(74-192)142(223)172-101(34-27-60-163-150(159)160)134(215)178-106(65-89-41-47-93(195)48-42-89)137(218)171-100(33-26-59-162-149(157)158)132(213)169-97(30-20-23-56-151)130(211)173-102(53-54-115(155)198)135(216)174-103(55-61-230-15)129(210)167-84(13)126(207)188-119(79(6)7)145(226)175-99(32-22-25-58-153)131(212)170-98(31-21-24-57-152)133(214)179-107(66-90-43-49-94(196)50-44-90)138(219)177-105(63-78(4)5)136(217)168-82(11)124(205)166-83(12)125(206)189-120(80(8)9)146(227)176-104(123(156)204)62-77(2)3/h17-19,28-29,37-52,71,76-85,96-114,119-122,191-197H,16,20-27,30-34,53-70,72-75,151-154H2,1-15H3,(H2,155,198)(H2,156,204)(H,161,165)(H,164,209)(H,166,205)(H,167,210)(H,168,217)(H,169,213)(H,170,212)(H,171,218)(H,172,223)(H,173,211)(H,174,216)(H,175,226)(H,176,227)(H,177,219)(H,178,215)(H,179,214)(H,180,225)(H,181,224)(H,182,228)(H,183,229)(H,184,208)(H,185,220)(H,186,221)(H,187,199)(H,188,207)(H,189,206)(H,190,222)(H,200,201)(H,202,203)(H4,157,158,162)(H4,159,160,163)/t81-,82-,83-,84-,85+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-,121-,122-/m0/s1

Standard InChI Key:  UFKWYYSODZYURD-BXXOXGIYSA-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: 3247.78

Molecular Weight (Monoisotopic): 3245.6808

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. Doan ND, Poujol de Molliens M, Létourneau M, Fournier A, Chatenet D..  (2015)  Optimization of on-resin palladium-catalyzed Sonogashira cross-coupling reaction for peptides and its use in a structure-activity relationship study of a class B GPCR ligand.,  104  [PMID:26448038] [10.1016/j.ejmech.2015.09.017]

Source

Source(1):

• Scientific Literature