ID: ALA5220083

Max Phase: Preclinical

Molecular Formula: C96H132FN25O25S4

Molecular Weight: 2183.53

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O

Standard InChI:  InChI=1S/C96H132FN25O25S4/c1-6-50(2)79-92(143)112-64(36-54-42-104-60-22-21-55(97)37-58(54)60)84(135)115-71(95(146)147)46-151-34-26-77(129)120-48-118-47-119(49-120)76(128)25-33-150-45-70(105-52(4)125)93(144)121-29-13-19-72(121)90(141)111-65(38-56-15-9-11-27-101-56)85(136)110-67(40-78(130)131)87(138)114-69(44-149-32-24-75(118)127)89(140)107-62(23-31-148-5)82(133)106-61(18-10-12-28-102-96(99)100)81(132)109-66(39-74(98)126)86(137)108-63(35-53-41-103-59-17-8-7-16-57(53)59)83(134)113-68(43-123)88(139)117-80(51(3)124)94(145)122-30-14-20-73(122)91(142)116-79/h7-9,11,15-17,21-22,27,37,41-42,50-51,61-73,79-80,103-104,123-124H,6,10,12-14,18-20,23-26,28-36,38-40,43-49H2,1-5H3,(H2,98,126)(H,105,125)(H,106,133)(H,107,140)(H,108,137)(H,109,132)(H,110,136)(H,111,141)(H,112,143)(H,113,134)(H,114,138)(H,115,135)(H,116,142)(H,117,139)(H,130,131)(H,146,147)(H4,99,100,102)/t50-,51+,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,79-,80-/m0/s1

Standard InChI Key:  OPLUBQHNGZBEFI-YHCKLZSLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2183.53

Molecular Weight (Monoisotopic): 2181.8693

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. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature