ID: ALA4065228

Max Phase: Preclinical

Molecular Formula: C157H244N48O49S5

Molecular Weight: 3748.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C157H244N48O49S5/c1-15-76(8)120(197-143(242)110-31-22-49-202(110)150(249)92(41-43-112(160)214)185-132(231)94(55-74(4)5)188-146(245)121(79(11)208)200-134(233)98(59-117(219)220)186-125(224)87(158)44-53-255-14)145(244)183-89(25-17-46-169-156(163)164)129(228)192-101(67-207)152(251)204-51-20-29-108(204)141(240)191-100(66-206)135(234)195-105-71-259-258-69-103-137(236)176-77(9)124(223)182-88(24-16-45-168-155(161)162)126(225)171-62-114(216)179-93(54-73(2)3)131(230)187-97(58-84-61-167-72-175-84)128(227)173-63-115(217)180-95(56-82-32-36-85(211)37-33-82)127(226)172-64-116(218)181-102(136(235)177-78(10)154(253)254)68-256-257-70-104(138(237)184-91(26-18-47-170-157(165)166)149(248)201-48-19-27-106(201)139(238)174-65-113(215)178-90(40-42-111(159)213)130(229)198-122(80(12)209)147(246)193-103)194-148(247)123(81(13)210)199-133(232)96(57-83-34-38-86(212)39-35-83)189-144(243)119(75(6)7)196-142(241)109-30-23-50-203(109)151(250)99(60-118(221)222)190-140(239)107-28-21-52-205(107)153(105)252/h32-39,61,72-81,87-110,119-123,206-212H,15-31,40-60,62-71,158H2,1-14H3,(H2,159,213)(H2,160,214)(H,167,175)(H,171,225)(H,172,226)(H,173,227)(H,174,238)(H,176,236)(H,177,235)(H,178,215)(H,179,216)(H,180,217)(H,181,218)(H,182,223)(H,183,244)(H,184,237)(H,185,231)(H,186,224)(H,187,230)(H,188,245)(H,189,243)(H,190,239)(H,191,240)(H,192,228)(H,193,246)(H,194,247)(H,195,234)(H,196,241)(H,197,242)(H,198,229)(H,199,232)(H,200,233)(H,219,220)(H,221,222)(H,253,254)(H4,161,162,168)(H4,163,164,169)(H4,165,166,170)/t76-,77-,78-,79+,80+,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  WCNPBCKCFCVEQA-REIPTYFWSA-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: 3748.30

Molecular Weight (Monoisotopic): 3745.6680

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. Bansal PS, Smout MJ, Wilson D, Cobos Caceres C, Dastpeyman M, Sotillo J, Seifert J, Brindley PJ, Loukas A, Daly NL..  (2017)  Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold.,  60  (10): [PMID:28425707] [10.1021/acs.jmedchem.7b00047]

Source

Source(1):

• Scientific Literature