ID: ALA4449517

Max Phase: Preclinical

Molecular Formula: C165H257N43O49S6

Molecular Weight: 3819.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C165H257N43O49S6/c1-19-84(14)128(155(249)176-68-117(215)179-96(59-79(4)5)142(236)197-126(82(10)11)157(251)198-125(81(8)9)154(248)175-67-118(216)180-97(60-89-35-24-22-25-36-89)138(232)195-109(77-262)147(241)200-129(85(15)20-2)158(252)188-101(62-91-46-48-92(213)49-47-91)159(253)204-54-31-43-113(204)152(246)203-131(88(18)212)156(250)177-69-123(224)225)201-151(245)114-44-33-57-207(114)163(257)130(86(16)21-3)202-148(242)110(78-263)192-136(230)94(40-29-53-172-165(169)170)183-144(238)107(75-260)193-140(234)99(63-121(220)221)185-135(229)93(39-28-52-171-164(167)168)182-143(237)103(71-210)181-119(217)66-174-134(228)105(73-258)196-150(244)112-42-32-56-206(112)161(255)115-45-34-58-208(115)162(256)127(83(12)13)199-137(231)95(50-51-120(218)219)184-139(233)98(61-90-37-26-23-27-38-90)186-149(243)111-41-30-55-205(111)160(254)104(72-211)190-146(240)106(74-259)191-132(226)87(17)178-116(214)65-173-133(227)102(70-209)189-145(239)108(76-261)194-141(235)100(64-122(222)223)187-153(247)124(166)80(6)7/h22-27,35-38,46-49,79-88,93-115,124-131,209-213,258-263H,19-21,28-34,39-45,50-78,166H2,1-18H3,(H,173,227)(H,174,228)(H,175,248)(H,176,249)(H,177,250)(H,178,214)(H,179,215)(H,180,216)(H,181,217)(H,182,237)(H,183,238)(H,184,233)(H,185,229)(H,186,243)(H,187,247)(H,188,252)(H,189,239)(H,190,240)(H,191,226)(H,192,230)(H,193,234)(H,194,235)(H,195,232)(H,196,244)(H,197,236)(H,198,251)(H,199,231)(H,200,241)(H,201,245)(H,202,242)(H,203,246)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,167,168,171)(H4,169,170,172)/t84-,85-,86-,87-,88+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-,125-,126-,127-,128-,129-,130-,131-/m0/s1

Standard InChI Key:  PIGUBSCMHDOFOS-CUXBNDPISA-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: 3819.52

Molecular Weight (Monoisotopic): 3816.7265

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. Huang J, Wong KH, Tay SV, Serra A, Sze SK, Tam JP..  (2019)  Astratides: Insulin-Modulating, Insecticidal, and Antifungal Cysteine-Rich Peptides from Astragalus membranaceus.,  82  (2): [PMID:30758201] [10.1021/acs.jnatprod.8b00521]

Source

Source(1):

• Scientific Literature