ID: ALA4777163

Max Phase: Preclinical

Molecular Formula: C169H217N39O40S5

Molecular Weight: 3595.16

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)NC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)NC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)C(=O)N[C@H](CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CSC1CC(=O)N(c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)O

Standard InChI:  InChI=1S/C169H217N39O40S5/c170-164(171)180-78-34-42-124(159(241)186-125(90-153(233)234)156(238)179-76-22-5-10-51-147(227)183-131(162(244)245)101-249-138-92-152(232)208(161(138)243)106-56-67-118-117(83-106)163(246)248-169(118)119-68-61-111(213)88-136(119)247-137-89-112(214)62-69-120(137)169)185-160(242)126(91-154(235)236)187-158(240)123(184-157(239)122(182-146(226)50-9-4-21-73-175-144(224)48-17-29-82-207-96-105(199-203-207)38-33-55-151(231)195-168-191-130(100-253-168)116-66-60-110(212)87-135(116)218)40-12-24-75-177-140(220)44-7-2-19-71-173-142(222)46-15-27-80-205-94-103(197-201-205)36-31-53-149(229)193-166-189-128(98-251-166)114-64-58-108(210)85-133(114)216)41-13-25-77-178-155(237)121(181-145(225)49-8-3-20-72-174-143(223)47-16-28-81-206-95-104(198-202-206)37-32-54-150(230)194-167-190-129(99-252-167)115-65-59-109(211)86-134(115)217)39-11-23-74-176-139(219)43-6-1-18-70-172-141(221)45-14-26-79-204-93-102(196-200-204)35-30-52-148(228)192-165-188-127(97-250-165)113-63-57-107(209)84-132(113)215/h56-69,83-89,93-100,121-126,131,138,209-218H,1-55,70-82,90-92,101H2,(H,172,221)(H,173,222)(H,174,223)(H,175,224)(H,176,219)(H,177,220)(H,178,237)(H,179,238)(H,181,225)(H,182,226)(H,183,227)(H,184,239)(H,185,242)(H,186,241)(H,187,240)(H,233,234)(H,235,236)(H,244,245)(H4,170,171,180)(H,188,192,228)(H,189,193,229)(H,190,194,230)(H,191,195,231)/t121-,122-,123-,124+,125+,126+,131-,138?/m0/s1

Standard InChI Key:  HWAUELKZNZMMFS-AZTPILMESA-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: 3595.16

Molecular Weight (Monoisotopic): 3592.4749

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. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D..  (2021)  Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1.,  12  (3.0): [PMID:34041485] [10.1039/D0MD00310G]

Source

Source(1):

• Scientific Literature